N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide

C26H20N2O3S — CID 41110640

IUPACN-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESCc1cc(C)c2sc(N(Cc3ccccc3)C(=O)c3cc4ccccc4oc3=O)nc2c1
InChIInChI=1S/C26H20N2O3S/c1-16-12-17(2)23-21(13-16)27-26(32-23)28(15-18-8-4-3-5-9-18)24(29)20-14-19-10-6-7-11-22(19)31-25(20)30/h3-14H,15H2,1-2H3
InChIKeyWJWPPRBBNSUMNW-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.87
Rot. Bonds4

About N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide

N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide (PubChem CID 41110640) has the molecular formula C26H20N2O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
PubChem CID41110640
Molecular FormulaC26H20N2O3S
Molecular Weight440.52 g/mol
Exact Mass440.12
IUPAC NameN-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESCc1cc(C)c2sc(N(Cc3ccccc3)C(=O)c3cc4ccccc4oc3=O)nc2c1
InChIInChI=1S/C26H20N2O3S/c1-16-12-17(2)23-21(13-16)27-26(32-23)28(15-18-8-4-3-5-9-18)24(29)20-14-19-10-6-7-11-22(19)31-25(20)30/h3-14H,15H2,1-2H3
InChIKeyWJWPPRBBNSUMNW-UHFFFAOYSA-N
XLogP5.87
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 8717982
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
CID 41117568
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41108410
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
CID 40983264
N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide
CID 30971778
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide
CID 40995992
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
CID 40995809
N-benzyl-2-(4-chlorophenoxy)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41110637
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
CID 18563721
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium
CID 7510838
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
CID 41056222
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 18563897

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide (CID 41110640) is N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide is Cc1cc(C)c2sc(N(Cc3ccccc3)C(=O)c3cc4ccccc4oc3=O)nc2c1.
What is the InChIKey of N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The InChIKey is WJWPPRBBNSUMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3S/c1-16-12-17(2)23-21(13-16)27-26(32-23)28(15-18-8-4-3-5-9-18)24(29)20-14-19-10-6-7-11-22(19)31-25(20)30/h3-14H,15H2,1-2H3.
What are the key properties of N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 41110640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).