ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C18H20N2O4S — CID 27674714

IUPACethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2cc(C)ccc2OC)nc1C
InChIInChI=1S/C18H20N2O4S/c1-5-24-17(22)16-12(3)19-18(25-16)20-15(21)9-7-13-10-11(2)6-8-14(13)23-4/h6-10H,5H2,1-4H3,(H,19,20,21)/b9-7+
InChIKeyNJWRLIDWCMHVNW-VQHVLOKHSA-N
MW360.44 g/mol
LogP3.60
Rot. Bonds6

About ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 27674714) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID27674714
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Nameethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2cc(C)ccc2OC)nc1C
InChIInChI=1S/C18H20N2O4S/c1-5-24-17(22)16-12(3)19-18(25-16)20-15(21)9-7-13-10-11(2)6-8-14(13)23-4/h6-10H,5H2,1-4H3,(H,19,20,21)/b9-7+
InChIKeyNJWRLIDWCMHVNW-VQHVLOKHSA-N
XLogP3.60
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1178375
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1022746
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19171599
ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5189387
(E)-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 7669441
ethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1192974
ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1366564
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 55515246
ethyl 2-[(3-chloro-4-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1047479
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 5199051
ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 1083515
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 27674714) is ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)/C=C/c2cc(C)ccc2OC)nc1C.
What is the InChIKey of ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is NJWRLIDWCMHVNW-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-5-24-17(22)16-12(3)19-18(25-16)20-15(21)9-7-13-10-11(2)6-8-14(13)23-4/h6-10H,5H2,1-4H3,(H,19,20,21)/b9-7+.
What are the key properties of ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 27674714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).