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

C10H14N2O3S — CID 82441781

IUPAC(E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCOCc1nc(N(C)C)sc1/C=C/C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-12(2)10-11-7(6-15-3)8(16-10)4-5-9(13)14/h4-5H,6H2,1-3H3,(H,13,14)/b5-4+
InChIKeyGJAJTFPIDZUFMA-SNAWJCMRSA-N
MW242.30 g/mol
LogP1.45
Rot. Bonds5

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

(E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82441781) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is (E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82441781
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name(E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCOCc1nc(N(C)C)sc1/C=C/C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-12(2)10-11-7(6-15-3)8(16-10)4-5-9(13)14/h4-5H,6H2,1-3H3,(H,13,14)/b5-4+
InChIKeyGJAJTFPIDZUFMA-SNAWJCMRSA-N
XLogP1.45
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
(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-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82437516
(E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433094
2-(diethylamino)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107508930
4-(methoxymethyl)-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-5-carbaldehyde
CID 107508982
4-(methoxymethyl)-2-[methyl(2-methylbutan-2-yl)amino]-1,3-thiazole-5-carbaldehyde
CID 107509121
2-[cyclopropyl(ethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107508965
2-[cycloheptyl(methyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107508985
(E)-3-[2-[2-(diethylamino)ethyl]-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430688
(E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82435587

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82441781) is (E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is COCc1nc(N(C)C)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is GJAJTFPIDZUFMA-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-12(2)10-11-7(6-15-3)8(16-10)4-5-9(13)14/h4-5H,6H2,1-3H3,(H,13,14)/b5-4+.
What are the key properties of (E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82441781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).