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

C10H13NO3S — CID 82430387

IUPAC(E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCc1nc(COC)sc1/C=C/C(=O)O
InChIInChI=1S/C10H13NO3S/c1-3-7-8(4-5-10(12)13)15-9(11-7)6-14-2/h4-5H,3,6H2,1-2H3,(H,12,13)/b5-4+
InChIKeyYKIWXEWOUBRGGS-SNAWJCMRSA-N
MW227.28 g/mol
LogP1.95
Rot. Bonds5

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

(E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82430387) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82430387
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCc1nc(COC)sc1/C=C/C(=O)O
InChIInChI=1S/C10H13NO3S/c1-3-7-8(4-5-10(12)13)15-9(11-7)6-14-2/h4-5H,3,6H2,1-2H3,(H,12,13)/b5-4+
InChIKeyYKIWXEWOUBRGGS-SNAWJCMRSA-N
XLogP1.95
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.95
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-[2-[2-(diethylamino)ethyl]-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430688
(E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82437516
(E)-3-[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82440093
(E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82441781
(E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82428418
(E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430778
(E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433094
(E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82431131
(E)-3-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82441920
(E)-3-[2-(2-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430008
(E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433138
(E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430052

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82430387) is (E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is CCc1nc(COC)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is YKIWXEWOUBRGGS-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-3-7-8(4-5-10(12)13)15-9(11-7)6-14-2/h4-5H,3,6H2,1-2H3,(H,12,13)/b5-4+.
What are the key properties of (E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82430387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).