N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide

C25H19N3O3S — CID 40995809

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
SMILESCc1ccc2sc(N(Cc3cccnc3)C(=O)c3cc4ccccc4oc3=O)nc2c1C
InChIInChI=1S/C25H19N3O3S/c1-15-9-10-21-22(16(15)2)27-25(32-21)28(14-17-6-5-11-26-13-17)23(29)19-12-18-7-3-4-8-20(18)31-24(19)30/h3-13H,14H2,1-2H3
InChIKeyXLLSWVABMSGISK-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.26
Rot. Bonds4

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide (PubChem CID 40995809) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
PubChem CID40995809
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
SMILESCc1ccc2sc(N(Cc3cccnc3)C(=O)c3cc4ccccc4oc3=O)nc2c1C
InChIInChI=1S/C25H19N3O3S/c1-15-9-10-21-22(16(15)2)27-25(32-21)28(14-17-6-5-11-26-13-17)23(29)19-12-18-7-3-4-8-20(18)31-24(19)30/h3-13H,14H2,1-2H3
InChIKeyXLLSWVABMSGISK-UHFFFAOYSA-N
XLogP5.26
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide
CID 121037842
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide
CID 40996261
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
CID 40983264
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 18572608
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide
CID 40995823
4-bromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995785
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 43966550
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 40890015
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 41106921
5-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40694349
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40508313
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 18582530

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide (CID 40995809) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide is Cc1ccc2sc(N(Cc3cccnc3)C(=O)c3cc4ccccc4oc3=O)nc2c1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide?
The InChIKey is XLLSWVABMSGISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-15-9-10-21-22(16(15)2)27-25(32-21)28(14-17-6-5-11-26-13-17)23(29)19-12-18-7-3-4-8-20(18)31-24(19)30/h3-13H,14H2,1-2H3.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide is sourced from PubChem (CID 40995809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).