2-phenylpropyl 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate

C21H20N2O4S — CID 13037164

IUPAC2-phenylpropyl 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
SMILESCOc1ccc(-c2csc(NC(=O)C(=O)OCC(C)c3ccccc3)n2)cc1
InChIInChI=1S/C21H20N2O4S/c1-14(15-6-4-3-5-7-15)12-27-20(25)19(24)23-21-22-18(13-28-21)16-8-10-17(26-2)11-9-16/h3-11,13-14H,12H2,1-2H3,(H,22,23,24)
InChIKeyJOTPYWPDNJRRIT-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.10
Rot. Bonds6

About 2-phenylpropyl 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate

2-phenylpropyl 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate (PubChem CID 13037164) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-phenylpropyl 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Name2-phenylpropyl 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
PubChem CID13037164
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name2-phenylpropyl 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
SMILESCOc1ccc(-c2csc(NC(=O)C(=O)OCC(C)c3ccccc3)n2)cc1
InChIInChI=1S/C21H20N2O4S/c1-14(15-6-4-3-5-7-15)12-27-20(25)19(24)23-21-22-18(13-28-21)16-8-10-17(26-2)11-9-16/h3-11,13-14H,12H2,1-2H3,(H,22,23,24)
InChIKeyJOTPYWPDNJRRIT-UHFFFAOYSA-N
XLogP4.10
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227676
[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-phenylbutanoate
CID 16504388
N-[3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 4857714
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3971135
2-(6-methoxynaphthalen-2-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 176908756
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 3649680
2,2,2-trifluoroethyl N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamate
CID 50989248
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-phenylacetamide
CID 3502964
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
CID 124846788
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-methoxybenzoate
CID 2510397
N-[4-[4-[(2R)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 6552731
3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)diazenyl]but-2-enamide
CID 135442471

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropyl 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The IUPAC name of 2-phenylpropyl 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate (CID 13037164) is 2-phenylpropyl 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for 2-phenylpropyl 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The canonical SMILES for 2-phenylpropyl 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate is COc1ccc(-c2csc(NC(=O)C(=O)OCC(C)c3ccccc3)n2)cc1.
What is the InChIKey of 2-phenylpropyl 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The InChIKey is JOTPYWPDNJRRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-14(15-6-4-3-5-7-15)12-27-20(25)19(24)23-21-22-18(13-28-21)16-8-10-17(26-2)11-9-16/h3-11,13-14H,12H2,1-2H3,(H,22,23,24).
What are the key properties of 2-phenylpropyl 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
2-phenylpropyl 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate has a molecular weight of 396.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropyl 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 13037164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).