benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde

C85H83N21O22S6 — CID 158911833

IUPACbenzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde
SMILESCCOC(=O)Nc1ccc(N(Cc2cccs2)C(=O)OCc2ccccc2)cc1[N+](=O)[O-].CCOC(=O)Nc1ccc(N(Cc2nccs2)C(=O)OCc2ccccc2)cc1[N+](=O)[O-].Nc1ccc(N)c([N+](=O)[O-])c1.Nc1ccc(N)c([N+](=O)[O-])c1.Nc1ccc(NCc2cccs2)cc1[N+](=O)[O-].Nc1ccc(NCc2nccs2)cc1[N+](=O)[O-].O=Cc1cccs1.O=Cc1nccs1
InChIInChI=1S/C22H21N3O6S.C21H20N4O6S.C11H11N3O2S.C10H10N4O2S.2C6H7N3O2.C5H4OS.C4H3NOS/c1-2-30-21(26)23-19-11-10-17(13-20(19)25(28)29)24(14-18-9-6-12-32-18)22(27)31-15-16-7-4-3-5-8-16;1-2-30-20(26)23-17-9-8-16(12-18(17)25(28)29)24(13-19-22-10-11-32-19)21(27)31-14-15-6-4-3-5-7-15;12-10-4-3-8(6-11(10)14(15)16)13-7-9-2-1-5-17-9;11-8-2-1-7(5-9(8)14(15)16)13-6-10-12-3-4-17-10;2*7-4-1-2-5(8)6(3-4)9(10)11;6-4-5-2-1-3-7-5;6-3-4-5-1-2-7-4/h3-13H,2,14-15H2,1H3,(H,23,26);3-12H,2,13-14H2,1H3,(H,23,26);1-6,13H,7,12H2;1-5,13H,6,11H2;2*1-3H,7-8H2;1-4H;1-3H
InChIKeyJGTAXCUKFHBTDO-UHFFFAOYSA-N
MW1943.13 g/mol
LogP19.66
Rot. Bonds28

About benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde

benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde (PubChem CID 158911833) has the molecular formula C85H83N21O22S6 and a molecular weight of 1943.13 g/mol. Its IUPAC name is benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde.

Molecular Properties

Compound Namebenzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde
PubChem CID158911833
Molecular FormulaC85H83N21O22S6
Molecular Weight1943.13 g/mol
Exact Mass1941.43
IUPAC Namebenzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde
SMILESCCOC(=O)Nc1ccc(N(Cc2cccs2)C(=O)OCc2ccccc2)cc1[N+](=O)[O-].CCOC(=O)Nc1ccc(N(Cc2nccs2)C(=O)OCc2ccccc2)cc1[N+](=O)[O-].Nc1ccc(N)c([N+](=O)[O-])c1.Nc1ccc(N)c([N+](=O)[O-])c1.Nc1ccc(NCc2cccs2)cc1[N+](=O)[O-].Nc1ccc(NCc2nccs2)cc1[N+](=O)[O-].O=Cc1cccs1.O=Cc1nccs1
InChIInChI=1S/C22H21N3O6S.C21H20N4O6S.C11H11N3O2S.C10H10N4O2S.2C6H7N3O2.C5H4OS.C4H3NOS/c1-2-30-21(26)23-19-11-10-17(13-20(19)25(28)29)24(14-18-9-6-12-32-18)22(27)31-15-16-7-4-3-5-8-16;1-2-30-20(26)23-17-9-8-16(12-18(17)25(28)29)24(13-19-22-10-11-32-19)21(27)31-14-15-6-4-3-5-7-15;12-10-4-3-8(6-11(10)14(15)16)13-7-9-2-1-5-17-9;11-8-2-1-7(5-9(8)14(15)16)13-6-10-12-3-4-17-10;2*7-4-1-2-5(8)6(3-4)9(10)11;6-4-5-2-1-3-7-5;6-3-4-5-1-2-7-4/h3-13H,2,14-15H2,1H3,(H,23,26);3-12H,2,13-14H2,1H3,(H,23,26);1-6,13H,7,12H2;1-5,13H,6,11H2;2*1-3H,7-8H2;1-4H;1-3H
InChIKeyJGTAXCUKFHBTDO-UHFFFAOYSA-N
XLogP19.66
TPSA647.57 Ų
H-Bond Donors10
H-Bond Acceptors39
Rotatable Bonds28
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001943.13
LogP ≤ 519.66
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde with MolForge

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Related Compounds

ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate
CID 134489825
benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate
CID 134489838
2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
CID 121334834
2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 121334764
ethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate
CID 134493540
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate
CID 144511742
ethyl N-phenyl-N-(thiophen-2-ylmethyl)carbamate
CID 91149975
1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657018
4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 55249883
ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate
CID 90017833

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde?
The IUPAC name of benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde (CID 158911833) is benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde.
What is the SMILES notation for benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde?
The canonical SMILES for benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde is CCOC(=O)Nc1ccc(N(Cc2cccs2)C(=O)OCc2ccccc2)cc1[N+](=O)[O-].CCOC(=O)Nc1ccc(N(Cc2nccs2)C(=O)OCc2ccccc2)cc1[N+](=O)[O-].Nc1ccc(N)c([N+](=O)[O-])c1.Nc1ccc(N)c([N+](=O)[O-])c1.Nc1ccc(NCc2cccs2)cc1[N+](=O)[O-].Nc1ccc(NCc2nccs2)cc1[N+](=O)[O-].O=Cc1cccs1.O=Cc1nccs1.
What is the InChIKey of benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde?
The InChIKey is JGTAXCUKFHBTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S.C21H20N4O6S.C11H11N3O2S.C10H10N4O2S.2C6H7N3O2.C5H4OS.C4H3NOS/c1-2-30-21(26)23-19-11-10-17(13-20(19)25(28)29)24(14-18-9-6-12-32-18)22(27)31-15-16-7-4-3-5-8-16;1-2-30-20(26)23-17-9-8-16(12-18(17)25(28)29)24(13-19-22-10-11-32-19)21(27)31-14-15-6-4-3-5-7-15;12-10-4-3-8(6-11(10)14(15)16)13-7-9-2-1-5-17-9;11-8-2-1-7(5-9(8)14(15)16)13-6-10-12-3-4-17-10;2*7-4-1-2-5(8)6(3-4)9(10)11;6-4-5-2-1-3-7-5;6-3-4-5-1-2-7-4/h3-13H,2,14-15H2,1H3,(H,23,26);3-12H,2,13-14H2,1H3,(H,23,26);1-6,13H,7,12H2;1-5,13H,6,11H2;2*1-3H,7-8H2;1-4H;1-3H.
What are the key properties of benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde?
benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde has a molecular weight of 1943.13 g/mol, XLogP of 19.66, 28 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde is sourced from PubChem (CID 158911833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).