ethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C60H58F9N15O13S3 — CID 159318237

IUPACethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCOC(=O)c1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1.CCOC(=O)c1csc([N+](=O)[O-])n1.Cc1ccc(N2CCN(C(=O)c3csc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)n3)CC2)nc1.Cc1ccc(N2CCNCC2)nc1.O=C=Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H21F3N6O3S.C14H12F3N3O4S.C10H15N3.C8H4F3NO2.C6H6N2O4S/c1-14-2-7-18(26-12-14)30-8-10-31(11-9-30)19(32)17-13-35-21(28-17)29-20(33)27-15-3-5-16(6-4-15)34-22(23,24)25;1-2-23-11(21)10-7-25-13(19-10)20-12(22)18-8-3-5-9(6-4-8)24-14(15,16)17;1-9-2-3-10(12-8-9)13-6-4-11-5-7-13;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13;1-2-12-5(9)4-3-13-6(7-4)8(10)11/h2-7,12-13H,8-11H2,1H3,(H2,27,28,29,33);3-7H,2H2,1H3,(H2,18,19,20,22);2-3,8,11H,4-7H2,1H3;1-4H;3H,2H2,1H3
InChIKeyLDKRMCKZYIYRGU-UHFFFAOYSA-N
MW1464.40 g/mol
LogP12.79
Rot. Bonds16

About ethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

ethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 159318237) has the molecular formula C60H58F9N15O13S3 and a molecular weight of 1464.40 g/mol. Its IUPAC name is ethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Nameethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID159318237
Molecular FormulaC60H58F9N15O13S3
Molecular Weight1464.40 g/mol
Exact Mass1463.34
IUPAC Nameethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCOC(=O)c1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1.CCOC(=O)c1csc([N+](=O)[O-])n1.Cc1ccc(N2CCN(C(=O)c3csc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)n3)CC2)nc1.Cc1ccc(N2CCNCC2)nc1.O=C=Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H21F3N6O3S.C14H12F3N3O4S.C10H15N3.C8H4F3NO2.C6H6N2O4S/c1-14-2-7-18(26-12-14)30-8-10-31(11-9-30)19(32)17-13-35-21(28-17)29-20(33)27-15-3-5-16(6-4-15)34-22(23,24)25;1-2-23-11(21)10-7-25-13(19-10)20-12(22)18-8-3-5-9(6-4-8)24-14(15,16)17;1-9-2-3-10(12-8-9)13-6-4-11-5-7-13;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13;1-2-12-5(9)4-3-13-6(7-4)8(10)11/h2-7,12-13H,8-11H2,1H3,(H2,27,28,29,33);3-7H,2H2,1H3,(H2,18,19,20,22);2-3,8,11H,4-7H2,1H3;1-4H;3H,2H2,1H3
InChIKeyLDKRMCKZYIYRGU-UHFFFAOYSA-N
XLogP12.79
TPSA338.39 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001464.40
LogP ≤ 512.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

Ethyl 1-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine
CID 159185943
6-methylidene-7-(4-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;[6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;[6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone;[6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 160687971
2-methyl-N-(5-methyl-6H-1,3-benzothiazol-6-id-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide;3-methyl-1-(3-methyl-2-pyridinyl)piperazine;(4-nitrophenyl) N-(5-methyl-6H-1,3-benzothiazol-6-id-2-yl)carbamate;bis(yttrium)
CID 161552139

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of ethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 159318237) is ethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for ethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for ethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is CCOC(=O)c1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1.CCOC(=O)c1csc([N+](=O)[O-])n1.Cc1ccc(N2CCN(C(=O)c3csc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)n3)CC2)nc1.Cc1ccc(N2CCNCC2)nc1.O=C=Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is LDKRMCKZYIYRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3S.C14H12F3N3O4S.C10H15N3.C8H4F3NO2.C6H6N2O4S/c1-14-2-7-18(26-12-14)30-8-10-31(11-9-30)19(32)17-13-35-21(28-17)29-20(33)27-15-3-5-16(6-4-15)34-22(23,24)25;1-2-23-11(21)10-7-25-13(19-10)20-12(22)18-8-3-5-9(6-4-8)24-14(15,16)17;1-9-2-3-10(12-8-9)13-6-4-11-5-7-13;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13;1-2-12-5(9)4-3-13-6(7-4)8(10)11/h2-7,12-13H,8-11H2,1H3,(H2,27,28,29,33);3-7H,2H2,1H3,(H2,18,19,20,22);2-3,8,11H,4-7H2,1H3;1-4H;3H,2H2,1H3.
What are the key properties of ethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
ethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 1464.40 g/mol, XLogP of 12.79, 16 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 159318237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).