N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

C12H7N3O3S2 — CID 16850445

IUPACN-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESO=C(Nc1nc2cc([N+](=O)[O-])ccc2s1)c1cccs1
InChIInChI=1S/C12H7N3O3S2/c16-11(10-2-1-5-19-10)14-12-13-8-6-7(15(17)18)3-4-9(8)20-12/h1-6H,(H,13,14,16)
InChIKeyPHVLZSUGSTZODD-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.52
Rot. Bonds3

About N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 16850445) has the molecular formula C12H7N3O3S2 and a molecular weight of 305.34 g/mol. Its IUPAC name is N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
PubChem CID16850445
Molecular FormulaC12H7N3O3S2
Molecular Weight305.34 g/mol
Exact Mass304.99
IUPAC NameN-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESO=C(Nc1nc2cc([N+](=O)[O-])ccc2s1)c1cccs1
InChIInChI=1S/C12H7N3O3S2/c16-11(10-2-1-5-19-10)14-12-13-8-6-7(15(17)18)3-4-9(8)20-12/h1-6H,(H,13,14,16)
InChIKeyPHVLZSUGSTZODD-UHFFFAOYSA-N
XLogP3.52
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7524846
4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850455
methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 16850466
5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 4113948
N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]thiophene-2-carboxamide
CID 46328581
3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850549
N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 16850497
2-naphthalen-1-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850510
2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850615

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (CID 16850445) is N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is O=C(Nc1nc2cc([N+](=O)[O-])ccc2s1)c1cccs1.
What is the InChIKey of N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is PHVLZSUGSTZODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O3S2/c16-11(10-2-1-5-19-10)14-12-13-8-6-7(15(17)18)3-4-9(8)20-12/h1-6H,(H,13,14,16).
What are the key properties of N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 305.34 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 16850445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).