N-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide

C21H23N3O3S — CID 54683142

IUPACN-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
SMILESCC(C)Cn1c2c(c(O)c(C(=O)Nc3nc4ccccc4s3)c1=O)CCCC2
InChIInChI=1S/C21H23N3O3S/c1-12(2)11-24-15-9-5-3-7-13(15)18(25)17(20(24)27)19(26)23-21-22-14-8-4-6-10-16(14)28-21/h4,6,8,10,12,25H,3,5,7,9,11H2,1-2H3,(H,22,23,26)
InChIKeyMLZIAEZAOBRWSA-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.95
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide

N-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide (PubChem CID 54683142) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
PubChem CID54683142
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
SMILESCC(C)Cn1c2c(c(O)c(C(=O)Nc3nc4ccccc4s3)c1=O)CCCC2
InChIInChI=1S/C21H23N3O3S/c1-12(2)11-24-15-9-5-3-7-13(15)18(25)17(20(24)27)19(26)23-21-22-14-8-4-6-10-16(14)28-21/h4,6,8,10,12,25H,3,5,7,9,11H2,1-2H3,(H,22,23,26)
InChIKeyMLZIAEZAOBRWSA-UHFFFAOYSA-N
XLogP3.95
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide (CID 54683142) is N-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide is CC(C)Cn1c2c(c(O)c(C(=O)Nc3nc4ccccc4s3)c1=O)CCCC2.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is MLZIAEZAOBRWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-12(2)11-24-15-9-5-3-7-13(15)18(25)17(20(24)27)19(26)23-21-22-14-8-4-6-10-16(14)28-21/h4,6,8,10,12,25H,3,5,7,9,11H2,1-2H3,(H,22,23,26).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 54683142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).