2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

C17H11N5O3S2 — CID 30860152

IUPAC2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1csc(Nc2ccccc2)n1
InChIInChI=1S/C17H11N5O3S2/c23-15(13-9-26-16(20-13)18-10-4-2-1-3-5-10)21-17-19-12-7-6-11(22(24)25)8-14(12)27-17/h1-9H,(H,18,20)(H,19,21,23)
InChIKeyCTDBIZUVZRWDDB-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.66
Rot. Bonds5

About 2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 30860152) has the molecular formula C17H11N5O3S2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID30860152
Molecular FormulaC17H11N5O3S2
Molecular Weight397.44 g/mol
Exact Mass397.03
IUPAC Name2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1csc(Nc2ccccc2)n1
InChIInChI=1S/C17H11N5O3S2/c23-15(13-9-26-16(20-13)18-10-4-2-1-3-5-10)21-17-19-12-7-6-11(22(24)25)8-14(12)27-17/h1-9H,(H,18,20)(H,19,21,23)
InChIKeyCTDBIZUVZRWDDB-UHFFFAOYSA-N
XLogP4.66
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955308
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide
CID 90509854
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 57171395
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4113143
N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 693354
N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide
CID 56575055
5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 30860152) is 2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1csc(Nc2ccccc2)n1.
What is the InChIKey of 2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is CTDBIZUVZRWDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O3S2/c23-15(13-9-26-16(20-13)18-10-4-2-1-3-5-10)21-17-19-12-7-6-11(22(24)25)8-14(12)27-17/h1-9H,(H,18,20)(H,19,21,23).
What are the key properties of 2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 30860152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).