1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid

C22H18N4O2S — CID 58127836

IUPAC1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1cc(/C=C\c2cccnc2)cc(-c2csc(Cn3cc(C(=O)O)cn3)n2)c1
InChIInChI=1S/C22H18N4O2S/c1-15-7-17(5-4-16-3-2-6-23-10-16)9-18(8-15)20-14-29-21(25-20)13-26-12-19(11-24-26)22(27)28/h2-12,14H,13H2,1H3,(H,27,28)/b5-4-
InChIKeyQKEQIGTZWMSWMD-PLNGDYQASA-N
MW402.48 g/mol
LogP4.63
Rot. Bonds6

About 1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid

1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 58127836) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID58127836
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1cc(/C=C\c2cccnc2)cc(-c2csc(Cn3cc(C(=O)O)cn3)n2)c1
InChIInChI=1S/C22H18N4O2S/c1-15-7-17(5-4-16-3-2-6-23-10-16)9-18(8-15)20-14-29-21(25-20)13-26-12-19(11-24-26)22(27)28/h2-12,14H,13H2,1H3,(H,27,28)/b5-4-
InChIKeyQKEQIGTZWMSWMD-PLNGDYQASA-N
XLogP4.63
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (CID 58127836) is 1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is Cc1cc(/C=C\c2cccnc2)cc(-c2csc(Cn3cc(C(=O)O)cn3)n2)c1.
What is the InChIKey of 1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is QKEQIGTZWMSWMD-PLNGDYQASA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-15-7-17(5-4-16-3-2-6-23-10-16)9-18(8-15)20-14-29-21(25-20)13-26-12-19(11-24-26)22(27)28/h2-12,14H,13H2,1H3,(H,27,28)/b5-4-.
What are the key properties of 1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 402.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58127836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).