3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide

C19H17ClN2O2S2 — CID 162671736

IUPAC3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)sc2c1
InChIInChI=1S/C19H17ClN2O2S2/c1-9-4-5-10-13(6-9)25-16(14(10)20)17(24)22-18-21-11-7-19(2,3)8-12(23)15(11)26-18/h4-6H,7-8H2,1-3H3,(H,21,22,24)
InChIKeyMETAQWSVLWDSDY-UHFFFAOYSA-N
MW404.94 g/mol
LogP5.73
Rot. Bonds2

About 3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 162671736) has the molecular formula C19H17ClN2O2S2 and a molecular weight of 404.94 g/mol. Its IUPAC name is 3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID162671736
Molecular FormulaC19H17ClN2O2S2
Molecular Weight404.94 g/mol
Exact Mass404.04
IUPAC Name3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)sc2c1
InChIInChI=1S/C19H17ClN2O2S2/c1-9-4-5-10-13(6-9)25-16(14(10)20)17(24)22-18-21-11-7-19(2,3)8-12(23)15(11)26-18/h4-6H,7-8H2,1-3H3,(H,21,22,24)
InChIKeyMETAQWSVLWDSDY-UHFFFAOYSA-N
XLogP5.73
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide (CID 162671736) is 3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)sc2c1.
What is the InChIKey of 3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is METAQWSVLWDSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S2/c1-9-4-5-10-13(6-9)25-16(14(10)20)17(24)22-18-21-11-7-19(2,3)8-12(23)15(11)26-18/h4-6H,7-8H2,1-3H3,(H,21,22,24).
What are the key properties of 3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 404.94 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 162671736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).