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

C11H13NO3S — CID 82437516

IUPAC(E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCOCc1nc(C2CC2)c(/C=C/C(=O)O)s1
InChIInChI=1S/C11H13NO3S/c1-15-6-9-12-11(7-2-3-7)8(16-9)4-5-10(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)/b5-4+
InChIKeyOWJCVLKWEJKGTO-SNAWJCMRSA-N
MW239.30 g/mol
LogP2.26
Rot. Bonds5

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

(E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82437516) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is (E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82437516
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name(E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCOCc1nc(C2CC2)c(/C=C/C(=O)O)s1
InChIInChI=1S/C11H13NO3S/c1-15-6-9-12-11(7-2-3-7)8(16-9)4-5-10(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)/b5-4+
InChIKeyOWJCVLKWEJKGTO-SNAWJCMRSA-N
XLogP2.26
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.26
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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Related Compounds

(E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430387
1-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]ethanone
CID 82437515
(E)-3-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82438178
(E)-3-[4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82437303
(E)-3-[4-cyclopropyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82438064
(E)-3-[4-cyclopropyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82438079
(E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82441781
(E)-3-[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82440093
(E)-3-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82441920
(E)-3-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82426141
(E)-3-[4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82427524
(E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82427705

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82437516) is (E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is COCc1nc(C2CC2)c(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is OWJCVLKWEJKGTO-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-15-6-9-12-11(7-2-3-7)8(16-9)4-5-10(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)/b5-4+.
What are the key properties of (E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 239.30 g/mol, XLogP of 2.26, 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-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82437516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).