(E)-3-[4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enoic acid

C16H15NO3S — CID 82437303

IUPAC(E)-3-[4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2nc(C3CC3)c(/C=C/C(=O)O)s2)cc1
InChIInChI=1S/C16H15NO3S/c1-20-12-6-4-11(5-7-12)16-17-15(10-2-3-10)13(21-16)8-9-14(18)19/h4-10H,2-3H2,1H3,(H,18,19)/b9-8+
InChIKeyPRCLMMKSMXCMAJ-CMDGGOBGSA-N
MW301.37 g/mol
LogP3.79
Rot. Bonds5

About (E)-3-[4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82437303) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is (E)-3-[4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82437303
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name(E)-3-[4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2nc(C3CC3)c(/C=C/C(=O)O)s2)cc1
InChIInChI=1S/C16H15NO3S/c1-20-12-6-4-11(5-7-12)16-17-15(10-2-3-10)13(21-16)8-9-14(18)19/h4-10H,2-3H2,1H3,(H,18,19)/b9-8+
InChIKeyPRCLMMKSMXCMAJ-CMDGGOBGSA-N
XLogP3.79
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.79
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-[4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82437303) is (E)-3-[4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enoic acid is COc1ccc(-c2nc(C3CC3)c(/C=C/C(=O)O)s2)cc1.
What is the InChIKey of (E)-3-[4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is PRCLMMKSMXCMAJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-20-12-6-4-11(5-7-12)16-17-15(10-2-3-10)13(21-16)8-9-14(18)19/h4-10H,2-3H2,1H3,(H,18,19)/b9-8+.
What are the key properties of (E)-3-[4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82437303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).