N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

C26H20N2O3S — CID 46823937

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)NCCc3nc4ccccc4s3)cccc2c1=O
InChIInChI=1S/C26H20N2O3S/c1-16-23(29)18-10-7-11-19(25(18)31-24(16)17-8-3-2-4-9-17)26(30)27-15-14-22-28-20-12-5-6-13-21(20)32-22/h2-13H,14-15H2,1H3,(H,27,30)
InChIKeyKDLPPZFNGQMGLI-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.35
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 46823937) has the molecular formula C26H20N2O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
PubChem CID46823937
Molecular FormulaC26H20N2O3S
Molecular Weight440.52 g/mol
Exact Mass440.12
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)NCCc3nc4ccccc4s3)cccc2c1=O
InChIInChI=1S/C26H20N2O3S/c1-16-23(29)18-10-7-11-19(25(18)31-24(16)17-8-3-2-4-9-17)26(30)27-15-14-22-28-20-12-5-6-13-21(20)32-22/h2-13H,14-15H2,1H3,(H,27,30)
InChIKeyKDLPPZFNGQMGLI-UHFFFAOYSA-N
XLogP5.35
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethylsulfonylethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 166187970
3-methyl-4-oxo-2-phenyl-N-(2-pyrrol-1-ylethyl)chromene-8-carboxamide
CID 125433000
N-[2-(1,3-benzothiazol-2-yl)ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 46823876
N-[2-(2-methoxyphenoxy)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 43009458
N-(1H-indol-2-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 47086390
N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 19972443
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
CID 51207900
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 4210141
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 134012297
3-methyl-4-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)chromene-8-carboxamide
CID 71701538
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 18198533
3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide
CID 19972643

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (CID 46823937) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is Cc1c(-c2ccccc2)oc2c(C(=O)NCCc3nc4ccccc4s3)cccc2c1=O.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The InChIKey is KDLPPZFNGQMGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3S/c1-16-23(29)18-10-7-11-19(25(18)31-24(16)17-8-3-2-4-9-17)26(30)27-15-14-22-28-20-12-5-6-13-21(20)32-22/h2-13H,14-15H2,1H3,(H,27,30).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 46823937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).