ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

C23H24N2O3S2 — CID 55478595

IUPACethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)C(C)Sc2ccccc2)nc1C
InChIInChI=1S/C23H24N2O3S2/c1-4-28-22(27)20-16(2)24-23(30-20)25(15-18-11-7-5-8-12-18)21(26)17(3)29-19-13-9-6-10-14-19/h5-14,17H,4,15H2,1-3H3
InChIKeyRSOSNSWMZXOHQN-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.34
Rot. Bonds8

About ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55478595) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55478595
Molecular FormulaC23H24N2O3S2
Molecular Weight440.59 g/mol
Exact Mass440.12
IUPAC Nameethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)C(C)Sc2ccccc2)nc1C
InChIInChI=1S/C23H24N2O3S2/c1-4-28-22(27)20-16(2)24-23(30-20)25(15-18-11-7-5-8-12-18)21(26)17(3)29-19-13-9-6-10-14-19/h5-14,17H,4,15H2,1-3H3
InChIKeyRSOSNSWMZXOHQN-UHFFFAOYSA-N
XLogP5.34
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
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ethyl 2-[benzyl-(5-methylpyrazine-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
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ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55493868
ethyl 2-[benzyl-[2-[furan-2-carbonyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55544006
ethyl 2-[benzyl-[2-(2-phenoxyethoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55758558
ethyl 2-[benzyl-[2-(2-fluorobenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2511357
ethyl 2-[benzyl-[2-(2,6-difluorobenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16523299
ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
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ethyl 2-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 51484700
ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 31168714
ethyl 2-[benzyl-[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55478595) is ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)C(C)Sc2ccccc2)nc1C.
What is the InChIKey of ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is RSOSNSWMZXOHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-4-28-22(27)20-16(2)24-23(30-20)25(15-18-11-7-5-8-12-18)21(26)17(3)29-19-13-9-6-10-14-19/h5-14,17H,4,15H2,1-3H3.
What are the key properties of ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 440.59 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55478595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).