5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide

C9H8ClN3O4S3 — CID 80741638

IUPAC5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide
SMILESCc1nc(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)sc1C
InChIInChI=1S/C9H8ClN3O4S3/c1-4-5(2)18-9(11-4)12-20(16,17)7-3-6(13(14)15)8(10)19-7/h3H,1-2H3,(H,11,12)
InChIKeyNHOHZRHTPWQPPM-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.18
Rot. Bonds4

About 5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide

5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide (PubChem CID 80741638) has the molecular formula C9H8ClN3O4S3 and a molecular weight of 353.83 g/mol. Its IUPAC name is 5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide
PubChem CID80741638
Molecular FormulaC9H8ClN3O4S3
Molecular Weight353.83 g/mol
Exact Mass352.94
IUPAC Name5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide
SMILESCc1nc(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)sc1C
InChIInChI=1S/C9H8ClN3O4S3/c1-4-5(2)18-9(11-4)12-20(16,17)7-3-6(13(14)15)8(10)19-7/h3H,1-2H3,(H,11,12)
InChIKeyNHOHZRHTPWQPPM-UHFFFAOYSA-N
XLogP3.18
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.18
H-Bond Donors ≤ 51
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

5-chloro-N-(6-methyl-2-pyridinyl)-4-nitrothiophene-2-sulfonamide
CID 80742638
5-chloro-N-(2-chloropyrimidin-4-yl)-4-nitrothiophene-2-sulfonamide
CID 116794914
5-chloro-N-(3-methyl-2-pyridinyl)-4-nitrothiophene-2-sulfonamide
CID 80741697
N-(6-bromo-2-pyridinyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742323
5-chloro-N-(4-hydroxyphenyl)-4-nitrothiophene-2-sulfonamide
CID 10246315
N-(4-bromophenyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 112729813
5-chloro-N-(5-chloro-2-fluorophenyl)-4-nitrothiophene-2-sulfonamide
CID 112729858
5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80741842
5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide
CID 80741832
5-chloro-N-(2,5-dibromophenyl)-4-nitrothiophene-2-sulfonamide
CID 80735740
5-chloro-N-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265
5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide
CID 106415831

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide (CID 80741638) is 5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide is Cc1nc(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)sc1C.
What is the InChIKey of 5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is NHOHZRHTPWQPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O4S3/c1-4-5(2)18-9(11-4)12-20(16,17)7-3-6(13(14)15)8(10)19-7/h3H,1-2H3,(H,11,12).
What are the key properties of 5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide?
5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 353.83 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80741638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).