5-ethyl-2-[3-phenyl-6-[(E)-prop-1-enyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid

C22H19N3O2S — CID 67059761

IUPAC5-ethyl-2-[3-phenyl-6-[(E)-prop-1-enyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESC/C=C/c1ccc2c(-c3ccccc3)nn(-c3nc(C(=O)O)c(CC)s3)c2c1
InChIInChI=1S/C22H19N3O2S/c1-3-8-14-11-12-16-17(13-14)25(24-19(16)15-9-6-5-7-10-15)22-23-20(21(26)27)18(4-2)28-22/h3,5-13H,4H2,1-2H3,(H,26,27)/b8-3+
InChIKeyMMVWPIVPAUXQQP-FPYGCLRLSA-N
MW389.48 g/mol
LogP5.44
Rot. Bonds5

About 5-ethyl-2-[3-phenyl-6-[(E)-prop-1-enyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid

5-ethyl-2-[3-phenyl-6-[(E)-prop-1-enyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67059761) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 5-ethyl-2-[3-phenyl-6-[(E)-prop-1-enyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-2-[3-phenyl-6-[(E)-prop-1-enyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID67059761
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name5-ethyl-2-[3-phenyl-6-[(E)-prop-1-enyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESC/C=C/c1ccc2c(-c3ccccc3)nn(-c3nc(C(=O)O)c(CC)s3)c2c1
InChIInChI=1S/C22H19N3O2S/c1-3-8-14-11-12-16-17(13-14)25(24-19(16)15-9-6-5-7-10-15)22-23-20(21(26)27)18(4-2)28-22/h3,5-13H,4H2,1-2H3,(H,26,27)/b8-3+
InChIKeyMMVWPIVPAUXQQP-FPYGCLRLSA-N
XLogP5.44
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[3-phenyl-6-[(E)-prop-1-enyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-2-[3-phenyl-6-[(E)-prop-1-enyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 67059761) is 5-ethyl-2-[3-phenyl-6-[(E)-prop-1-enyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-2-[3-phenyl-6-[(E)-prop-1-enyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-2-[3-phenyl-6-[(E)-prop-1-enyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid is C/C=C/c1ccc2c(-c3ccccc3)nn(-c3nc(C(=O)O)c(CC)s3)c2c1.
What is the InChIKey of 5-ethyl-2-[3-phenyl-6-[(E)-prop-1-enyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MMVWPIVPAUXQQP-FPYGCLRLSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-3-8-14-11-12-16-17(13-14)25(24-19(16)15-9-6-5-7-10-15)22-23-20(21(26)27)18(4-2)28-22/h3,5-13H,4H2,1-2H3,(H,26,27)/b8-3+.
What are the key properties of 5-ethyl-2-[3-phenyl-6-[(E)-prop-1-enyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
5-ethyl-2-[3-phenyl-6-[(E)-prop-1-enyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 389.48 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[3-phenyl-6-[(E)-prop-1-enyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67059761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).