tert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate

C14H16N4O4S — CID 59736955

IUPACtert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(-c2ccc([N+](=O)[O-])c(N)c2)cs1
InChIInChI=1S/C14H16N4O4S/c1-14(2,3)22-13(19)17-12-16-10(7-23-12)8-4-5-11(18(20)21)9(15)6-8/h4-7H,15H2,1-3H3,(H,16,17,19)
InChIKeyNXNAQEDUWLKNNY-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 59736955) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is tert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate
PubChem CID59736955
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Nametert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(-c2ccc([N+](=O)[O-])c(N)c2)cs1
InChIInChI=1S/C14H16N4O4S/c1-14(2,3)22-13(19)17-12-16-10(7-23-12)8-4-5-11(18(20)21)9(15)6-8/h4-7H,15H2,1-3H3,(H,16,17,19)
InChIKeyNXNAQEDUWLKNNY-UHFFFAOYSA-N
XLogP3.65
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(6-methylnaphthalen-2-yl)-1,3-thiazol-2-yl]carbamate
CID 163770147
tert-butyl N-[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]carbamate
CID 162743793
3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 134041757
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate
CID 84560225
tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 139371491
butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate
CID 15916634
5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 47846073
tert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate
CID 87952172
[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridin-2-yl] hydrogen carbonate
CID 87284824
tert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
CID 55549265
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 86913456

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate (CID 59736955) is tert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(-c2ccc([N+](=O)[O-])c(N)c2)cs1.
What is the InChIKey of tert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is NXNAQEDUWLKNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-14(2,3)22-13(19)17-12-16-10(7-23-12)8-4-5-11(18(20)21)9(15)6-8/h4-7H,15H2,1-3H3,(H,16,17,19).
What are the key properties of tert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 336.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 59736955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).