methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

C14H12ClN3O6S4 — CID 40892583

IUPACmethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C14H12ClN3O6S4/c1-24-12(19)7-18-9-3-2-8(27(16,20)21)6-10(9)25-14(18)17-28(22,23)13-5-4-11(15)26-13/h2-6H,7H2,1H3,(H2,16,20,21)
InChIKeyKRDFHBNUPVYYDY-UHFFFAOYSA-N
MW481.99 g/mol
LogP1.53
Rot. Bonds5

About methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 40892583) has the molecular formula C14H12ClN3O6S4 and a molecular weight of 481.99 g/mol. Its IUPAC name is methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID40892583
Molecular FormulaC14H12ClN3O6S4
Molecular Weight481.99 g/mol
Exact Mass480.93
IUPAC Namemethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C14H12ClN3O6S4/c1-24-12(19)7-18-9-3-2-8(27(16,20)21)6-10(9)25-14(18)17-28(22,23)13-5-4-11(15)26-13/h2-6H,7H2,1H3,(H2,16,20,21)
InChIKeyKRDFHBNUPVYYDY-UHFFFAOYSA-N
XLogP1.53
TPSA137.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 40892596
2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide
CID 40892566
ethyl 2-[(2Z)-6-chloro-2-(5-chlorothiophen-2-yl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16938320
2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide
CID 40892616
methyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 16938359
ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16938321
ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892590
ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 16938325
ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892417
methyl 2-[2-(4-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3684162
methyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892032
methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 5069782

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 40892583) is methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is KRDFHBNUPVYYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O6S4/c1-24-12(19)7-18-9-3-2-8(27(16,20)21)6-10(9)25-14(18)17-28(22,23)13-5-4-11(15)26-13/h2-6H,7H2,1H3,(H2,16,20,21).
What are the key properties of methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 481.99 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40892583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).