methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate

C16H12N2O4S3 — CID 40892439

IUPACmethyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1c(=NS(=O)(=O)c2cccs2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C16H12N2O4S3/c1-3-8-18-12-7-6-11(15(19)22-2)10-13(12)24-16(18)17-25(20,21)14-5-4-9-23-14/h1,4-7,9-10H,8H2,2H3
InChIKeyPVGFOXBDFOKYSF-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.47
Rot. Bonds4

About methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate

methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate (PubChem CID 40892439) has the molecular formula C16H12N2O4S3 and a molecular weight of 392.48 g/mol. Its IUPAC name is methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
PubChem CID40892439
Molecular FormulaC16H12N2O4S3
Molecular Weight392.48 g/mol
Exact Mass392.00
IUPAC Namemethyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1c(=NS(=O)(=O)c2cccs2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C16H12N2O4S3/c1-3-8-18-12-7-6-11(15(19)22-2)10-13(12)24-16(18)17-25(20,21)14-5-4-9-23-14/h1,4-7,9-10H,8H2,2H3
InChIKeyPVGFOXBDFOKYSF-UHFFFAOYSA-N
XLogP2.47
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 16938065
methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441
ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 40892379
methyl 3-prop-2-ynyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5070496
methyl 2-(6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892400
methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16938099
methyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 41004938
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3459005
methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892505
methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121044187
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892331
methyl 2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121044588

Frequently Asked Questions

What is the IUPAC name of methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate (CID 40892439) is methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate is C#CCn1c(=NS(=O)(=O)c2cccs2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate?
The InChIKey is PVGFOXBDFOKYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S3/c1-3-8-18-12-7-6-11(15(19)22-2)10-13(12)24-16(18)17-25(20,21)14-5-4-9-23-14/h1,4-7,9-10H,8H2,2H3.
What are the key properties of methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate?
methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40892439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).