N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

C26H18ClN3O3S — CID 54719467

IUPACN-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)Nc2ccc(-c3nc4ccc(Cl)cc4s3)cc2)c(O)c2ccccc21
InChIInChI=1S/C26H18ClN3O3S/c1-2-13-30-20-6-4-3-5-18(20)23(31)22(26(30)33)24(32)28-17-10-7-15(8-11-17)25-29-19-12-9-16(27)14-21(19)34-25/h2-12,14,31H,1,13H2,(H,28,32)
InChIKeyYRHKDCTZYJVGAH-UHFFFAOYSA-N
MW487.97 g/mol
LogP6.08
Rot. Bonds5

About N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (PubChem CID 54719467) has the molecular formula C26H18ClN3O3S and a molecular weight of 487.97 g/mol. Its IUPAC name is N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
PubChem CID54719467
Molecular FormulaC26H18ClN3O3S
Molecular Weight487.97 g/mol
Exact Mass487.08
IUPAC NameN-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)Nc2ccc(-c3nc4ccc(Cl)cc4s3)cc2)c(O)c2ccccc21
InChIInChI=1S/C26H18ClN3O3S/c1-2-13-30-20-6-4-3-5-18(20)23(31)22(26(30)33)24(32)28-17-10-7-15(8-11-17)25-29-19-12-9-16(27)14-21(19)34-25/h2-12,14,31H,1,13H2,(H,28,32)
InChIKeyYRHKDCTZYJVGAH-UHFFFAOYSA-N
XLogP6.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.97
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-hydroxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoquinoline-3-carboxamide
CID 54680308
N-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 54680049
N-(3-bromophenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 54682095
N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 54707022
N-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 54684051
N-(1,3-benzothiazol-2-yl)-1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54712910
ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
CID 43954354
6-chloro-2-(9-ethylcarbazol-3-yl)-1,3-benzothiazole
CID 155929741
N-(2-bromo-4-methylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 54682097
4-hydroxy-2-oxo-N-(1-phenylethyl)-1-prop-2-enylquinoline-3-carboxamide
CID 54676603
N-(3-chlorophenyl)-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide
CID 54679607
N-(2,4-dichlorophenyl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54685317

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The IUPAC name of N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (CID 54719467) is N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The canonical SMILES for N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is C=CCn1c(=O)c(C(=O)Nc2ccc(-c3nc4ccc(Cl)cc4s3)cc2)c(O)c2ccccc21.
What is the InChIKey of N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The InChIKey is YRHKDCTZYJVGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O3S/c1-2-13-30-20-6-4-3-5-18(20)23(31)22(26(30)33)24(32)28-17-10-7-15(8-11-17)25-29-19-12-9-16(27)14-21(19)34-25/h2-12,14,31H,1,13H2,(H,28,32).
What are the key properties of N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide has a molecular weight of 487.97 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is sourced from PubChem (CID 54719467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).