2-[[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C17H17N3O5S — CID 119244864

IUPAC2-[[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)CC(=O)c2cc(C(=O)NCc3nc(C(=O)O)cs3)c(=O)[nH]c2C1
InChIInChI=1S/C17H17N3O5S/c1-17(2)4-10-8(12(21)5-17)3-9(15(23)20-10)14(22)18-6-13-19-11(7-26-13)16(24)25/h3,7H,4-6H2,1-2H3,(H,18,22)(H,20,23)(H,24,25)
InChIKeyBHEZEAXMRVHXSZ-UHFFFAOYSA-N
MW375.41 g/mol
LogP1.61
Rot. Bonds4

About 2-[[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119244864) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 2-[[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119244864
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name2-[[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)CC(=O)c2cc(C(=O)NCc3nc(C(=O)O)cs3)c(=O)[nH]c2C1
InChIInChI=1S/C17H17N3O5S/c1-17(2)4-10-8(12(21)5-17)3-9(15(23)20-10)14(22)18-6-13-19-11(7-26-13)16(24)25/h3,7H,4-6H2,1-2H3,(H,18,22)(H,20,23)(H,24,25)
InChIKeyBHEZEAXMRVHXSZ-UHFFFAOYSA-N
XLogP1.61
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119244864) is 2-[[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is CC1(C)CC(=O)c2cc(C(=O)NCc3nc(C(=O)O)cs3)c(=O)[nH]c2C1.
What is the InChIKey of 2-[[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BHEZEAXMRVHXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-17(2)4-10-8(12(21)5-17)3-9(15(23)20-10)14(22)18-6-13-19-11(7-26-13)16(24)25/h3,7H,4-6H2,1-2H3,(H,18,22)(H,20,23)(H,24,25).
What are the key properties of 2-[[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 375.41 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119244864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).