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2-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid

C16H16N4O3S — CID 135588789

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ncc(C(=O)O)s1
InChIInChI=1S/C16H16N4O3S/c1-3-20(16-17-7-13(24-16)15(22)23)8-10-4-5-12-11(6-10)14(21)19-9(2)18-12/h4-7H,3,8H2,1-2H3,(H,22,23)(H,18,19,21)
InChIKeyOUJDAAMHHFOVGI-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.41
Rot. Bonds5

About 2-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid

2-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 135588789) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID135588789
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name2-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ncc(C(=O)O)s1
InChIInChI=1S/C16H16N4O3S/c1-3-20(16-17-7-13(24-16)15(22)23)8-10-4-5-12-11(6-10)14(21)19-9(2)18-12/h4-7H,3,8H2,1-2H3,(H,22,23)(H,18,19,21)
InChIKeyOUJDAAMHHFOVGI-UHFFFAOYSA-N
XLogP2.41
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid (CID 135588789) is 2-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid is CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ncc(C(=O)O)s1.
What is the InChIKey of 2-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is OUJDAAMHHFOVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-3-20(16-17-7-13(24-16)15(22)23)8-10-4-5-12-11(6-10)14(21)19-9(2)18-12/h4-7H,3,8H2,1-2H3,(H,22,23)(H,18,19,21).
What are the key properties of 2-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid?
2-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 344.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 135588789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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