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

C21H18ClN3O3S — CID 54686493

IUPAC1-butyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide
SMILESCCCCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21
InChIInChI=1S/C21H18ClN3O3S/c1-2-3-10-25-15-7-5-4-6-13(15)18(26)17(20(25)28)19(27)24-21-23-14-9-8-12(22)11-16(14)29-21/h4-9,11,26H,2-3,10H2,1H3,(H,23,24,27)
InChIKeyRAWZQAJAGNFDSN-UHFFFAOYSA-N
MW427.91 g/mol
LogP5.02
Rot. Bonds5

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

1-butyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide (PubChem CID 54686493) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is 1-butyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide
PubChem CID54686493
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Name1-butyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide
SMILESCCCCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21
InChIInChI=1S/C21H18ClN3O3S/c1-2-3-10-25-15-7-5-4-6-13(15)18(26)17(20(25)28)19(27)24-21-23-14-9-8-12(22)11-16(14)29-21/h4-9,11,26H,2-3,10H2,1H3,(H,23,24,27)
InChIKeyRAWZQAJAGNFDSN-UHFFFAOYSA-N
XLogP5.02
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.91
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide?
The IUPAC name of 1-butyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide (CID 54686493) is 1-butyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-butyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-butyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide is CCCCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21.
What is the InChIKey of 1-butyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide?
The InChIKey is RAWZQAJAGNFDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c1-2-3-10-25-15-7-5-4-6-13(15)18(26)17(20(25)28)19(27)24-21-23-14-9-8-12(22)11-16(14)29-21/h4-9,11,26H,2-3,10H2,1H3,(H,23,24,27).
What are the key properties of 1-butyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide?
1-butyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide has a molecular weight of 427.91 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 54686493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).