3-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-5-phenylbenzoic acid

C22H17N3O2S — CID 18474628

IUPAC3-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-5-phenylbenzoic acid
SMILESO=C(O)c1cc(/C=C(\Cn2ccnc2)c2nccs2)cc(-c2ccccc2)c1
InChIInChI=1S/C22H17N3O2S/c26-22(27)19-11-16(10-18(13-19)17-4-2-1-3-5-17)12-20(21-24-7-9-28-21)14-25-8-6-23-15-25/h1-13,15H,14H2,(H,26,27)/b20-12+
InChIKeyBXRGWUKSVDYECC-UDWIEESQSA-N
MW387.46 g/mol
LogP4.95
Rot. Bonds6

About 3-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-5-phenylbenzoic acid

3-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-5-phenylbenzoic acid (PubChem CID 18474628) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-5-phenylbenzoic acid.

Molecular Properties

Compound Name3-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-5-phenylbenzoic acid
PubChem CID18474628
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name3-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-5-phenylbenzoic acid
SMILESO=C(O)c1cc(/C=C(\Cn2ccnc2)c2nccs2)cc(-c2ccccc2)c1
InChIInChI=1S/C22H17N3O2S/c26-22(27)19-11-16(10-18(13-19)17-4-2-1-3-5-17)12-20(21-24-7-9-28-21)14-25-8-6-23-15-25/h1-13,15H,14H2,(H,26,27)/b20-12+
InChIKeyBXRGWUKSVDYECC-UDWIEESQSA-N
XLogP4.95
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-5-phenylbenzoic acid?
The IUPAC name of 3-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-5-phenylbenzoic acid (CID 18474628) is 3-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-5-phenylbenzoic acid.
What is the SMILES notation for 3-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-5-phenylbenzoic acid?
The canonical SMILES for 3-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-5-phenylbenzoic acid is O=C(O)c1cc(/C=C(\Cn2ccnc2)c2nccs2)cc(-c2ccccc2)c1.
What is the InChIKey of 3-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-5-phenylbenzoic acid?
The InChIKey is BXRGWUKSVDYECC-UDWIEESQSA-N. The full InChI is InChI=1S/C22H17N3O2S/c26-22(27)19-11-16(10-18(13-19)17-4-2-1-3-5-17)12-20(21-24-7-9-28-21)14-25-8-6-23-15-25/h1-13,15H,14H2,(H,26,27)/b20-12+.
What are the key properties of 3-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-5-phenylbenzoic acid?
3-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-5-phenylbenzoic acid has a molecular weight of 387.46 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-5-phenylbenzoic acid is sourced from PubChem (CID 18474628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).