5-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide

C15H10ClN3O3S3 — CID 3268962

IUPAC5-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C15H10ClN3O3S3/c1-2-7-19-10-4-3-9(25(17,21)22)8-12(10)24-15(19)18-14(20)11-5-6-13(16)23-11/h1,3-6,8H,7H2,(H2,17,21,22)/b18-15-
InChIKeyYZHFNJJROJUZSW-SDXDJHTJSA-N
MW411.92 g/mol
LogP2.44
Rot. Bonds3

About 5-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide

5-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (PubChem CID 3268962) has the molecular formula C15H10ClN3O3S3 and a molecular weight of 411.92 g/mol. Its IUPAC name is 5-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
PubChem CID3268962
Molecular FormulaC15H10ClN3O3S3
Molecular Weight411.92 g/mol
Exact Mass410.96
IUPAC Name5-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C15H10ClN3O3S3/c1-2-7-19-10-4-3-9(25(17,21)22)8-12(10)24-15(19)18-14(20)11-5-6-13(16)23-11/h1,3-6,8H,7H2,(H2,17,21,22)/b18-15-
InChIKeyYZHFNJJROJUZSW-SDXDJHTJSA-N
XLogP2.44
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (CID 3268962) is 5-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is C#CCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 5-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The InChIKey is YZHFNJJROJUZSW-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H10ClN3O3S3/c1-2-7-19-10-4-3-9(25(17,21)22)8-12(10)24-15(19)18-14(20)11-5-6-13(16)23-11/h1,3-6,8H,7H2,(H2,17,21,22)/b18-15-.
What are the key properties of 5-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
5-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide has a molecular weight of 411.92 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is sourced from PubChem (CID 3268962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).