2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate

C20H25N3O4S2 — CID 2075865

IUPAC2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2nc(C(=O)OCC(C)C)c(C)s2)cc1
InChIInChI=1S/C20H25N3O4S2/c1-12(2)9-27-19(26)18-14(4)29-20(23-18)22-17(25)11-28-10-16(24)21-15-7-5-13(3)6-8-15/h5-8,12H,9-11H2,1-4H3,(H,21,24)(H,22,23,25)
InChIKeyPTAOUMDDSOMBTC-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.88
Rot. Bonds9

About 2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate

2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 2075865) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID2075865
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2nc(C(=O)OCC(C)C)c(C)s2)cc1
InChIInChI=1S/C20H25N3O4S2/c1-12(2)9-27-19(26)18-14(4)29-20(23-18)22-17(25)11-28-10-16(24)21-15-7-5-13(3)6-8-15/h5-8,12H,9-11H2,1-4H3,(H,21,24)(H,22,23,25)
InChIKeyPTAOUMDDSOMBTC-UHFFFAOYSA-N
XLogP3.88
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732145
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1333647
2-methylpropyl 4-methyl-2-[[2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 21013182
2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 31484325
ethyl 5-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate
CID 1018418
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9458010
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 78768315
N-(4-ethoxyphenyl)-2-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanylacetamide
CID 28527065
ethyl 2-(4-ethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 893133
ethyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate
CID 116526375

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (CID 2075865) is 2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is Cc1ccc(NC(=O)CSCC(=O)Nc2nc(C(=O)OCC(C)C)c(C)s2)cc1.
What is the InChIKey of 2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is PTAOUMDDSOMBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-12(2)9-27-19(26)18-14(4)29-20(23-18)22-17(25)11-28-10-16(24)21-15-7-5-13(3)6-8-15/h5-8,12H,9-11H2,1-4H3,(H,21,24)(H,22,23,25).
What are the key properties of 2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2075865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).