5-chloro-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide

C16H15ClN2O3S4 — CID 16833192

IUPAC5-chloro-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
SMILESCSCCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C16H15ClN2O3S4/c1-23-8-7-19-11-4-3-10(26(2,21)22)9-13(11)25-16(19)18-15(20)12-5-6-14(17)24-12/h3-6,9H,7-8H2,1-2H3/b18-16-
InChIKeyFRXDGBFYCYILMK-VLGSPTGOSA-N
MW447.03 g/mol
LogP3.93
Rot. Bonds5

About 5-chloro-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide

5-chloro-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide (PubChem CID 16833192) has the molecular formula C16H15ClN2O3S4 and a molecular weight of 447.03 g/mol. Its IUPAC name is 5-chloro-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
PubChem CID16833192
Molecular FormulaC16H15ClN2O3S4
Molecular Weight447.03 g/mol
Exact Mass445.97
IUPAC Name5-chloro-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
SMILESCSCCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C16H15ClN2O3S4/c1-23-8-7-19-11-4-3-10(26(2,21)22)9-13(11)25-16(19)18-15(20)12-5-6-14(17)24-12/h3-6,9H,7-8H2,1-2H3/b18-16-
InChIKeyFRXDGBFYCYILMK-VLGSPTGOSA-N
XLogP3.93
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.03
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide (CID 16833192) is 5-chloro-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide is CSCCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 5-chloro-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
The InChIKey is FRXDGBFYCYILMK-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H15ClN2O3S4/c1-23-8-7-19-11-4-3-10(26(2,21)22)9-13(11)25-16(19)18-15(20)12-5-6-14(17)24-12/h3-6,9H,7-8H2,1-2H3/b18-16-.
What are the key properties of 5-chloro-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
5-chloro-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide has a molecular weight of 447.03 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide is sourced from PubChem (CID 16833192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).