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

C19H18N2O2S2 — CID 55850540

IUPACN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)sc2ccccc12
InChIInChI=1S/C19H18N2O2S2/c1-10-11-6-4-5-7-14(11)24-15(10)17(23)21-18-20-12-8-19(2,3)9-13(22)16(12)25-18/h4-7H,8-9H2,1-3H3,(H,20,21,23)
InChIKeyTVRAMYJKOBCWDD-UHFFFAOYSA-N
MW370.50 g/mol
LogP5.07
Rot. Bonds2

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

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 55850540) has the molecular formula C19H18N2O2S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID55850540
Molecular FormulaC19H18N2O2S2
Molecular Weight370.50 g/mol
Exact Mass370.08
IUPAC NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)sc2ccccc12
InChIInChI=1S/C19H18N2O2S2/c1-10-11-6-4-5-7-14(11)24-15(10)17(23)21-18-20-12-8-19(2,3)9-13(22)16(12)25-18/h4-7H,8-9H2,1-3H3,(H,20,21,23)
InChIKeyTVRAMYJKOBCWDD-UHFFFAOYSA-N
XLogP5.07
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide (CID 55850540) is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)sc2ccccc12.
What is the InChIKey of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is TVRAMYJKOBCWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S2/c1-10-11-6-4-5-7-14(11)24-15(10)17(23)21-18-20-12-8-19(2,3)9-13(22)16(12)25-18/h4-7H,8-9H2,1-3H3,(H,20,21,23).
What are the key properties of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide?
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55850540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).