N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide

C13H9ClN2OS2 — CID 2104649

IUPACN-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESCn1/c(=N/C(=O)c2cccs2)sc2cccc(Cl)c21
InChIInChI=1S/C13H9ClN2OS2/c1-16-11-8(14)4-2-5-9(11)19-13(16)15-12(17)10-6-3-7-18-10/h2-7H,1H3/b15-13-
InChIKeyRZDAGZAPQJNLGN-SQFISAMPSA-N
MW308.82 g/mol
LogP3.70
Rot. Bonds1

About N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide

N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (PubChem CID 2104649) has the molecular formula C13H9ClN2OS2 and a molecular weight of 308.82 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
PubChem CID2104649
Molecular FormulaC13H9ClN2OS2
Molecular Weight308.82 g/mol
Exact Mass307.98
IUPAC NameN-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESCn1/c(=N/C(=O)c2cccs2)sc2cccc(Cl)c21
InChIInChI=1S/C13H9ClN2OS2/c1-16-11-8(14)4-2-5-9(11)19-13(16)15-12(17)10-6-3-7-18-10/h2-7H,1H3/b15-13-
InChIKeyRZDAGZAPQJNLGN-SQFISAMPSA-N
XLogP3.70
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.82
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The IUPAC name of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (CID 2104649) is N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.
What is the SMILES notation for N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The canonical SMILES for N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is Cn1/c(=N/C(=O)c2cccs2)sc2cccc(Cl)c21.
What is the InChIKey of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The InChIKey is RZDAGZAPQJNLGN-SQFISAMPSA-N. The full InChI is InChI=1S/C13H9ClN2OS2/c1-16-11-8(14)4-2-5-9(11)19-13(16)15-12(17)10-6-3-7-18-10/h2-7H,1H3/b15-13-.
What are the key properties of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide has a molecular weight of 308.82 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is sourced from PubChem (CID 2104649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).