N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide

C25H17ClN2O3S — CID 41115967

IUPACN-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
SMILESCc1c(Cl)ccc2sc(N(Cc3ccccc3)C(=O)c3cc(=O)c4ccccc4o3)nc12
InChIInChI=1S/C25H17ClN2O3S/c1-15-18(26)11-12-22-23(15)27-25(32-22)28(14-16-7-3-2-4-8-16)24(30)21-13-19(29)17-9-5-6-10-20(17)31-21/h2-13H,14H2,1H3
InChIKeyTZJODRGZLGEPGD-UHFFFAOYSA-N
MW460.94 g/mol
LogP6.21
Rot. Bonds4

About N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide

N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide (PubChem CID 41115967) has the molecular formula C25H17ClN2O3S and a molecular weight of 460.94 g/mol. Its IUPAC name is N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
PubChem CID41115967
Molecular FormulaC25H17ClN2O3S
Molecular Weight460.94 g/mol
Exact Mass460.06
IUPAC NameN-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
SMILESCc1c(Cl)ccc2sc(N(Cc3ccccc3)C(=O)c3cc(=O)c4ccccc4o3)nc12
InChIInChI=1S/C25H17ClN2O3S/c1-15-18(26)11-12-22-23(15)27-25(32-22)28(14-16-7-3-2-4-8-16)24(30)21-13-19(29)17-9-5-6-10-20(17)31-21/h2-13H,14H2,1H3
InChIKeyTZJODRGZLGEPGD-UHFFFAOYSA-N
XLogP6.21
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.94
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide
CID 40996261
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
CID 41109920
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
CID 41110086
N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 7615851
N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 41115931
N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 41116032
N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide
CID 16821576
N-benzyl-N-methyl-4-oxochromene-2-carboxamide
CID 4056065
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967951
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)quinoxaline-2-carboxamide
CID 43967968
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 16952611
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989757

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide?
The IUPAC name of N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide (CID 41115967) is N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide?
The canonical SMILES for N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide is Cc1c(Cl)ccc2sc(N(Cc3ccccc3)C(=O)c3cc(=O)c4ccccc4o3)nc12.
What is the InChIKey of N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide?
The InChIKey is TZJODRGZLGEPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O3S/c1-15-18(26)11-12-22-23(15)27-25(32-22)28(14-16-7-3-2-4-8-16)24(30)21-13-19(29)17-9-5-6-10-20(17)31-21/h2-13H,14H2,1H3.
What are the key properties of N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide?
N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide has a molecular weight of 460.94 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide is sourced from PubChem (CID 41115967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).