methyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate

C12H16N2O3S — CID 54997523

IUPACmethyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)CCN(C)C(=O)/C=C/c1csc(C)n1
InChIInChI=1S/C12H16N2O3S/c1-9-13-10(8-18-9)4-5-11(15)14(2)7-6-12(16)17-3/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyKRVPOWWEBLAMDU-SNAWJCMRSA-N
MW268.34 g/mol
LogP1.49
Rot. Bonds5

About methyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate

methyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate (PubChem CID 54997523) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
PubChem CID54997523
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Namemethyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)CCN(C)C(=O)/C=C/c1csc(C)n1
InChIInChI=1S/C12H16N2O3S/c1-9-13-10(8-18-9)4-5-11(15)14(2)7-6-12(16)17-3/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyKRVPOWWEBLAMDU-SNAWJCMRSA-N
XLogP1.49
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methyl-3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
CID 55008032
N-(2-hydroxypropyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 76940068
(E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 41438329
3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 60830572
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
(E)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 26081075
methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76909923
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 43055213
N-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78836517
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
methyl 2-[methyl-[3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]acetate
CID 174410382
(E)-N-(2-methoxyethoxy)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 79673967

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate (CID 54997523) is methyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate is COC(=O)CCN(C)C(=O)/C=C/c1csc(C)n1.
What is the InChIKey of methyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate?
The InChIKey is KRVPOWWEBLAMDU-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-9-13-10(8-18-9)4-5-11(15)14(2)7-6-12(16)17-3/h4-5,8H,6-7H2,1-3H3/b5-4+.
What are the key properties of methyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate?
methyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate has a molecular weight of 268.34 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 54997523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).