2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide

C15H12N4O4S — CID 110451719

IUPAC2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nc(N)sc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O4S/c1-23-9-3-5-10(12(7-9)19(21)22)17-14(20)8-2-4-11-13(6-8)24-15(16)18-11/h2-7H,1H3,(H2,16,18)(H,17,20)
InChIKeyDLLMMAGFOJKPLT-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.05
Rot. Bonds4

About 2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide

2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 110451719) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is 2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID110451719
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nc(N)sc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O4S/c1-23-9-3-5-10(12(7-9)19(21)22)17-14(20)8-2-4-11-13(6-8)24-15(16)18-11/h2-7H,1H3,(H2,16,18)(H,17,20)
InChIKeyDLLMMAGFOJKPLT-UHFFFAOYSA-N
XLogP3.05
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.05
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

N-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 19242142
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
4-bromo-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2828426
2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 110451284
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
2-N,6-N-bis(4-methoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 3620305
N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide
CID 7565243
4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23966578
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide
CID 87322286
4,5-dibromo-N-(4-methoxy-2-nitrophenyl)thiophene-2-carboxamide
CID 19205153
4-methoxy-N-(2-nitro-4-propoxyphenyl)benzamide
CID 110492988
2-amino-N-(3,4-dimethoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 141297595

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide (CID 110451719) is 2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide is COc1ccc(NC(=O)c2ccc3nc(N)sc3c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is DLLMMAGFOJKPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c1-23-9-3-5-10(12(7-9)19(21)22)17-14(20)8-2-4-11-13(6-8)24-15(16)18-11/h2-7H,1H3,(H2,16,18)(H,17,20).
What are the key properties of 2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide?
2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 344.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 110451719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).