4-[(3-carboxycyclohexa-2,4-dien-1-yl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid

C13H13NO4S — CID 70919707

IUPAC4-[(3-carboxycyclohexa-2,4-dien-1-yl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC2C=C(C(=O)O)C=CC2)c(C(=O)O)s1
InChIInChI=1S/C13H13NO4S/c1-7-14-10(11(19-7)13(17)18)6-8-3-2-4-9(5-8)12(15)16/h2,4-5,8H,3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyUBSYRWLMSINNIY-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.28
Rot. Bonds4

About 4-[(3-carboxycyclohexa-2,4-dien-1-yl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid

4-[(3-carboxycyclohexa-2,4-dien-1-yl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 70919707) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-[(3-carboxycyclohexa-2,4-dien-1-yl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-carboxycyclohexa-2,4-dien-1-yl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID70919707
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name4-[(3-carboxycyclohexa-2,4-dien-1-yl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC2C=C(C(=O)O)C=CC2)c(C(=O)O)s1
InChIInChI=1S/C13H13NO4S/c1-7-14-10(11(19-7)13(17)18)6-8-3-2-4-9(5-8)12(15)16/h2,4-5,8H,3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyUBSYRWLMSINNIY-UHFFFAOYSA-N
XLogP2.28
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxycyclohexa-2,4-dien-1-yl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(3-carboxycyclohexa-2,4-dien-1-yl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid (CID 70919707) is 4-[(3-carboxycyclohexa-2,4-dien-1-yl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(3-carboxycyclohexa-2,4-dien-1-yl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(3-carboxycyclohexa-2,4-dien-1-yl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CC2C=C(C(=O)O)C=CC2)c(C(=O)O)s1.
What is the InChIKey of 4-[(3-carboxycyclohexa-2,4-dien-1-yl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is UBSYRWLMSINNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-7-14-10(11(19-7)13(17)18)6-8-3-2-4-9(5-8)12(15)16/h2,4-5,8H,3,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(3-carboxycyclohexa-2,4-dien-1-yl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
4-[(3-carboxycyclohexa-2,4-dien-1-yl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxycyclohexa-2,4-dien-1-yl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70919707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).