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

C22H21N3O3S — CID 54684732

IUPAC1-butyl-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoquinoline-3-carboxamide
SMILESCCCCn1c(=O)c(C(=O)Nc2nc3ccc(C)cc3s2)c(O)c2ccccc21
InChIInChI=1S/C22H21N3O3S/c1-3-4-11-25-16-8-6-5-7-14(16)19(26)18(21(25)28)20(27)24-22-23-15-10-9-13(2)12-17(15)29-22/h5-10,12,26H,3-4,11H2,1-2H3,(H,23,24,27)
InChIKeyYJZJGJQGDXXPQN-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.68
Rot. Bonds5

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

1-butyl-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoquinoline-3-carboxamide (PubChem CID 54684732) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-butyl-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-butyl-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoquinoline-3-carboxamide
PubChem CID54684732
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name1-butyl-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoquinoline-3-carboxamide
SMILESCCCCn1c(=O)c(C(=O)Nc2nc3ccc(C)cc3s2)c(O)c2ccccc21
InChIInChI=1S/C22H21N3O3S/c1-3-4-11-25-16-8-6-5-7-14(16)19(26)18(21(25)28)20(27)24-22-23-15-10-9-13(2)12-17(15)29-22/h5-10,12,26H,3-4,11H2,1-2H3,(H,23,24,27)
InChIKeyYJZJGJQGDXXPQN-UHFFFAOYSA-N
XLogP4.68
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoquinoline-3-carboxamide?
The IUPAC name of 1-butyl-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoquinoline-3-carboxamide (CID 54684732) is 1-butyl-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-butyl-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-butyl-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoquinoline-3-carboxamide is CCCCn1c(=O)c(C(=O)Nc2nc3ccc(C)cc3s2)c(O)c2ccccc21.
What is the InChIKey of 1-butyl-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoquinoline-3-carboxamide?
The InChIKey is YJZJGJQGDXXPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-3-4-11-25-16-8-6-5-7-14(16)19(26)18(21(25)28)20(27)24-22-23-15-10-9-13(2)12-17(15)29-22/h5-10,12,26H,3-4,11H2,1-2H3,(H,23,24,27).
What are the key properties of 1-butyl-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoquinoline-3-carboxamide?
1-butyl-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoquinoline-3-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 54684732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).