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

C20H14ClN3O3S — CID 54697105

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21
InChIInChI=1S/C20H14ClN3O3S/c1-2-9-24-14-6-4-3-5-12(14)17(25)16(19(24)27)18(26)23-20-22-13-8-7-11(21)10-15(13)28-20/h2-8,10,25H,1,9H2,(H,22,23,26)
InChIKeyDIRNXDUZTVKWEI-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.41
Rot. Bonds4

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

N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (PubChem CID 54697105) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
PubChem CID54697105
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21
InChIInChI=1S/C20H14ClN3O3S/c1-2-9-24-14-6-4-3-5-12(14)17(25)16(19(24)27)18(26)23-20-22-13-8-7-11(21)10-15(13)28-20/h2-8,10,25H,1,9H2,(H,22,23,26)
InChIKeyDIRNXDUZTVKWEI-UHFFFAOYSA-N
XLogP4.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (CID 54697105) is N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is C=CCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The InChIKey is DIRNXDUZTVKWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c1-2-9-24-14-6-4-3-5-12(14)17(25)16(19(24)27)18(26)23-20-22-13-8-7-11(21)10-15(13)28-20/h2-8,10,25H,1,9H2,(H,22,23,26).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide has a molecular weight of 411.87 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is sourced from PubChem (CID 54697105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).