ethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate

C23H23N3O5S2 — CID 55452894

IUPACethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)c2cc(SC)ccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C23H23N3O5S2/c1-4-31-22(28)20-15(2)33-23(24-20)25(13-12-16-8-6-5-7-9-16)21(27)18-14-17(32-3)10-11-19(18)26(29)30/h5-11,14H,4,12-13H2,1-3H3
InChIKeyMONUKMVSEKPCFR-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.15
Rot. Bonds9

About ethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate

ethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 55452894) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID55452894
Molecular FormulaC23H23N3O5S2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC Nameethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)c2cc(SC)ccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C23H23N3O5S2/c1-4-31-22(28)20-15(2)33-23(24-20)25(13-12-16-8-6-5-7-9-16)21(27)18-14-17(32-3)10-11-19(18)26(29)30/h5-11,14H,4,12-13H2,1-3H3
InChIKeyMONUKMVSEKPCFR-UHFFFAOYSA-N
XLogP5.15
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[(3-methoxybenzoyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369688
ethyl 2-[(4-ethoxy-3-methoxybenzoyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369668
ethyl 5-methyl-2-[(2-methylcyclopropanecarbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55369710
ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369791
ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55668642
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369514
ethyl 5-methyl-2-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55369577
ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55380885
ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55923712
ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55596655
ethyl 2-[2-(4-methoxyphenoxy)propanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55504650
ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 42892657

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate (CID 55452894) is ethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)c2cc(SC)ccc2[N+](=O)[O-])sc1C.
What is the InChIKey of ethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is MONUKMVSEKPCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c1-4-31-22(28)20-15(2)33-23(24-20)25(13-12-16-8-6-5-7-9-16)21(27)18-14-17(32-3)10-11-19(18)26(29)30/h5-11,14H,4,12-13H2,1-3H3.
What are the key properties of ethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55452894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).