ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C20H24N2O4S — CID 5189387

IUPACethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCOc1ccccc1C=CC(=O)Nc1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C20H24N2O4S/c1-4-6-13-26-16-10-8-7-9-15(16)11-12-17(23)22-20-21-14(3)18(27-20)19(24)25-5-2/h7-12H,4-6,13H2,1-3H3,(H,21,22,23)
InChIKeyWZIRAKGNTTYKIX-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.46
Rot. Bonds9

About ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5189387) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID5189387
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Nameethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCOc1ccccc1C=CC(=O)Nc1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C20H24N2O4S/c1-4-6-13-26-16-10-8-7-9-15(16)11-12-17(23)22-20-21-14(3)18(27-20)19(24)25-5-2/h7-12H,4-6,13H2,1-3H3,(H,21,22,23)
InChIKeyWZIRAKGNTTYKIX-UHFFFAOYSA-N
XLogP4.46
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19171599
ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 27674714
methyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 134012093
ethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1192974
diethyl 5-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19207576
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1022746
3-(2-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 5050313
(E)-N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-(2-butoxyphenyl)prop-2-enamide
CID 19228648
3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3325625
(E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19202304
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 5189387) is ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1ccccc1C=CC(=O)Nc1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WZIRAKGNTTYKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-4-6-13-26-16-10-8-7-9-15(16)11-12-17(23)22-20-21-14(3)18(27-20)19(24)25-5-2/h7-12H,4-6,13H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5189387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).