ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate

C13H14N4O4S — CID 134489825

IUPACethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2nccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4S/c1-2-21-13(18)16-10-4-3-9(7-11(10)17(19)20)15-8-12-14-5-6-22-12/h3-7,15H,2,8H2,1H3,(H,16,18)
InChIKeyXQXABEUQCWMNJC-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.23
Rot. Bonds6

About ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate

ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate (PubChem CID 134489825) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate
PubChem CID134489825
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Nameethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2nccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4S/c1-2-21-13(18)16-10-4-3-9(7-11(10)17(19)20)15-8-12-14-5-6-22-12/h3-7,15H,2,8H2,1H3,(H,16,18)
InChIKeyXQXABEUQCWMNJC-UHFFFAOYSA-N
XLogP3.23
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate
CID 144511742
2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
CID 121334834
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-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate
CID 134493540
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113324180
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
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
N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide
CID 82989833
N-[4-(1,3-thiazol-2-ylmethylamino)phenyl]acetamide
CID 63655785
2-methyl-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
CID 61283842

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate?
The IUPAC name of ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate (CID 134489825) is ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate?
The canonical SMILES for ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate is CCOC(=O)Nc1ccc(NCc2nccs2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate?
The InChIKey is XQXABEUQCWMNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-2-21-13(18)16-10-4-3-9(7-11(10)17(19)20)15-8-12-14-5-6-22-12/h3-7,15H,2,8H2,1H3,(H,16,18).
What are the key properties of ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate?
ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate has a molecular weight of 322.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate is sourced from PubChem (CID 134489825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).