N-(6-chloro-1,3-benzothiazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide

C19H14ClN3O3S — CID 54684798

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide
SMILESCCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21
InChIInChI=1S/C19H14ClN3O3S/c1-2-23-13-6-4-3-5-11(13)16(24)15(18(23)26)17(25)22-19-21-12-8-7-10(20)9-14(12)27-19/h3-9,24H,2H2,1H3,(H,21,22,25)
InChIKeyYVXRREIIEZVODH-UHFFFAOYSA-N
MW399.86 g/mol
LogP4.24
Rot. Bonds3

About N-(6-chloro-1,3-benzothiazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide

N-(6-chloro-1,3-benzothiazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide (PubChem CID 54684798) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide
PubChem CID54684798
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide
SMILESCCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21
InChIInChI=1S/C19H14ClN3O3S/c1-2-23-13-6-4-3-5-11(13)16(24)15(18(23)26)17(25)22-19-21-12-8-7-10(20)9-14(12)27-19/h3-9,24H,2H2,1H3,(H,21,22,25)
InChIKeyYVXRREIIEZVODH-UHFFFAOYSA-N
XLogP4.24
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide (CID 54684798) is N-(6-chloro-1,3-benzothiazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide is CCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide?
The InChIKey is YVXRREIIEZVODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c1-2-23-13-6-4-3-5-11(13)16(24)15(18(23)26)17(25)22-19-21-12-8-7-10(20)9-14(12)27-19/h3-9,24H,2H2,1H3,(H,21,22,25).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide has a molecular weight of 399.86 g/mol, XLogP of 4.24, 3 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)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 54684798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).