N-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide

C25H19N3O3S — CID 40983264

IUPACN-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
SMILESCCc1ccc2nc(N(Cc3cccnc3)C(=O)c3cc4ccccc4oc3=O)sc2c1
InChIInChI=1S/C25H19N3O3S/c1-2-16-9-10-20-22(12-16)32-25(27-20)28(15-17-6-5-11-26-14-17)23(29)19-13-18-7-3-4-8-21(18)31-24(19)30/h3-14H,2,15H2,1H3
InChIKeyXLNNHLFDCQPJDJ-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.21
Rot. Bonds5

About N-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide (PubChem CID 40983264) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide.

Molecular Properties

Compound NameN-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
PubChem CID40983264
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC NameN-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
SMILESCCc1ccc2nc(N(Cc3cccnc3)C(=O)c3cc4ccccc4oc3=O)sc2c1
InChIInChI=1S/C25H19N3O3S/c1-2-16-9-10-20-22(12-16)32-25(27-20)28(15-17-6-5-11-26-14-17)23(29)19-13-18-7-3-4-8-21(18)31-24(19)30/h3-14H,2,15H2,1H3
InChIKeyXLNNHLFDCQPJDJ-UHFFFAOYSA-N
XLogP5.21
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.21
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

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
CID 40995809
2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide
CID 121037842
2,5-dichloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
CID 40983272
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide
CID 40983084
N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide
CID 40983142
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(pyridin-3-ylmethyl)acetamide
CID 16849709
N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide
CID 43965999
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-5-carboxamide
CID 16879656
N-(6-ethyl-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 40694320
N-(6-ethyl-1,3-benzothiazol-2-yl)-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40508187
2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40983291
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-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide?
The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide (CID 40983264) is N-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide.
What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide?
The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide is CCc1ccc2nc(N(Cc3cccnc3)C(=O)c3cc4ccccc4oc3=O)sc2c1.
What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide?
The InChIKey is XLNNHLFDCQPJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-2-16-9-10-20-22(12-16)32-25(27-20)28(15-17-6-5-11-26-14-17)23(29)19-13-18-7-3-4-8-21(18)31-24(19)30/h3-14H,2,15H2,1H3.
What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide?
N-(6-ethyl-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 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide is sourced from PubChem (CID 40983264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).