N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide

C18H12N2O3S — CID 4173816

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
SMILESCc1ccc2nc(NC(=O)c3cc(=O)c4ccccc4o3)sc2c1
InChIInChI=1S/C18H12N2O3S/c1-10-6-7-12-16(8-10)24-18(19-12)20-17(22)15-9-13(21)11-4-2-3-5-14(11)23-15/h2-9H,1H3,(H,19,20,22)
InChIKeyZMIWHMFXBTYJMV-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.96
Rot. Bonds2

About N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide

N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide (PubChem CID 4173816) has the molecular formula C18H12N2O3S and a molecular weight of 336.37 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
PubChem CID4173816
Molecular FormulaC18H12N2O3S
Molecular Weight336.37 g/mol
Exact Mass336.06
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
SMILESCc1ccc2nc(NC(=O)c3cc(=O)c4ccccc4o3)sc2c1
InChIInChI=1S/C18H12N2O3S/c1-10-6-7-12-16(8-10)24-18(19-12)20-17(22)15-9-13(21)11-4-2-3-5-14(11)23-15/h2-9H,1H3,(H,19,20,22)
InChIKeyZMIWHMFXBTYJMV-UHFFFAOYSA-N
XLogP3.96
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide (CID 4173816) is N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide is Cc1ccc2nc(NC(=O)c3cc(=O)c4ccccc4o3)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide?
The InChIKey is ZMIWHMFXBTYJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3S/c1-10-6-7-12-16(8-10)24-18(19-12)20-17(22)15-9-13(21)11-4-2-3-5-14(11)23-15/h2-9H,1H3,(H,19,20,22).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide has a molecular weight of 336.37 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide is sourced from PubChem (CID 4173816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).