2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide

C14H10ClN3O4S4 — CID 40892616

IUPAC2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide
SMILESC#CCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C14H10ClN3O4S4/c1-2-7-18-10-4-3-9(25(16,19)20)8-11(10)23-14(18)17-26(21,22)13-6-5-12(15)24-13/h1,3-6,8H,7H2,(H2,16,19,20)
InChIKeyDJDAJCLPKOBYIQ-UHFFFAOYSA-N
MW447.97 g/mol
LogP1.99
Rot. Bonds4

About 2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide

2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 40892616) has the molecular formula C14H10ClN3O4S4 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide
PubChem CID40892616
Molecular FormulaC14H10ClN3O4S4
Molecular Weight447.97 g/mol
Exact Mass446.92
IUPAC Name2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide
SMILESC#CCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C14H10ClN3O4S4/c1-2-7-18-10-4-3-9(25(16,19)20)8-11(10)23-14(18)17-26(21,22)13-6-5-12(15)24-13/h1,3-6,8H,7H2,(H2,16,19,20)
InChIKeyDJDAJCLPKOBYIQ-UHFFFAOYSA-N
XLogP1.99
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 40892583
2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide
CID 40892566
ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 40892596
5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide
CID 40892639
4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4283084
4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4688048
2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4107518
3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16822968
2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983462
N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340064
2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983483
2-(4-ethoxyphenoxy)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983479

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide (CID 40892616) is 2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide is C#CCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is DJDAJCLPKOBYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O4S4/c1-2-7-18-10-4-3-9(25(16,19)20)8-11(10)23-14(18)17-26(21,22)13-6-5-12(15)24-13/h1,3-6,8H,7H2,(H2,16,19,20).
What are the key properties of 2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide?
2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 447.97 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 40892616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).