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

C18H15ClN2O2S2 — CID 2055012

IUPAC3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)c3sc4ccccc4c3Cl)nc2C1
InChIInChI=1S/C18H15ClN2O2S2/c1-18(2)7-10-14(11(22)8-18)25-17(20-10)21-16(23)15-13(19)9-5-3-4-6-12(9)24-15/h3-6H,7-8H2,1-2H3,(H,20,21,23)
InChIKeyGXUPFERUFJUKAY-UHFFFAOYSA-N
MW390.92 g/mol
LogP5.42
Rot. Bonds2

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

3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 2055012) has the molecular formula C18H15ClN2O2S2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID2055012
Molecular FormulaC18H15ClN2O2S2
Molecular Weight390.92 g/mol
Exact Mass390.03
IUPAC Name3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)c3sc4ccccc4c3Cl)nc2C1
InChIInChI=1S/C18H15ClN2O2S2/c1-18(2)7-10-14(11(22)8-18)25-17(20-10)21-16(23)15-13(19)9-5-3-4-6-12(9)24-15/h3-6H,7-8H2,1-2H3,(H,20,21,23)
InChIKeyGXUPFERUFJUKAY-UHFFFAOYSA-N
XLogP5.42
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.92
LogP ≤ 55.42
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)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide (CID 2055012) is 3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-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)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide is CC1(C)CC(=O)c2sc(NC(=O)c3sc4ccccc4c3Cl)nc2C1.
What is the InChIKey of 3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is GXUPFERUFJUKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S2/c1-18(2)7-10-14(11(22)8-18)25-17(20-10)21-16(23)15-13(19)9-5-3-4-6-12(9)24-15/h3-6H,7-8H2,1-2H3,(H,20,21,23).
What are the key properties of 3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 390.92 g/mol, XLogP of 5.42, 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)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2055012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).