N-(4-acetylphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide

C17H14N2O2S — CID 1085966

IUPACN-(4-acetylphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1
InChIInChI=1S/C17H14N2O2S/c1-10(20)12-3-6-14(7-4-12)19-17(21)13-5-8-15-16(9-13)22-11(2)18-15/h3-9H,1-2H3,(H,19,21)
InChIKeyRQYXWIGKXBCAIQ-UHFFFAOYSA-N
MW310.38 g/mol
LogP4.06
Rot. Bonds3

About N-(4-acetylphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide

N-(4-acetylphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide (PubChem CID 1085966) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
PubChem CID1085966
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC NameN-(4-acetylphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1
InChIInChI=1S/C17H14N2O2S/c1-10(20)12-3-6-14(7-4-12)19-17(21)13-5-8-15-16(9-13)22-11(2)18-15/h3-9H,1-2H3,(H,19,21)
InChIKeyRQYXWIGKXBCAIQ-UHFFFAOYSA-N
XLogP4.06
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide (CID 1085966) is N-(4-acetylphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide is CC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is RQYXWIGKXBCAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-10(20)12-3-6-14(7-4-12)19-17(21)13-5-8-15-16(9-13)22-11(2)18-15/h3-9H,1-2H3,(H,19,21).
What are the key properties of N-(4-acetylphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
N-(4-acetylphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 310.38 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 1085966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).