(E)-3-[3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

C17H16N2O2S — CID 39196378

IUPAC(E)-3-[3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)c1ccc(-c2csc3ncc(/C=C/C(=O)O)n23)cc1
InChIInChI=1S/C17H16N2O2S/c1-11(2)12-3-5-13(6-4-12)15-10-22-17-18-9-14(19(15)17)7-8-16(20)21/h3-11H,1-2H3,(H,20,21)/b8-7+
InChIKeyPPTCOIRUQQUGRB-BQYQJAHWSA-N
MW312.39 g/mol
LogP4.28
Rot. Bonds4

About (E)-3-[3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

(E)-3-[3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 39196378) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is (E)-3-[3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID39196378
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name(E)-3-[3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)c1ccc(-c2csc3ncc(/C=C/C(=O)O)n23)cc1
InChIInChI=1S/C17H16N2O2S/c1-11(2)12-3-5-13(6-4-12)15-10-22-17-18-9-14(19(15)17)7-8-16(20)21/h3-11H,1-2H3,(H,20,21)/b8-7+
InChIKeyPPTCOIRUQQUGRB-BQYQJAHWSA-N
XLogP4.28
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 39196378) is (E)-3-[3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is CC(C)c1ccc(-c2csc3ncc(/C=C/C(=O)O)n23)cc1.
What is the InChIKey of (E)-3-[3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is PPTCOIRUQQUGRB-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-11(2)12-3-5-13(6-4-12)15-10-22-17-18-9-14(19(15)17)7-8-16(20)21/h3-11H,1-2H3,(H,20,21)/b8-7+.
What are the key properties of (E)-3-[3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
(E)-3-[3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid has a molecular weight of 312.39 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 39196378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).