[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate

C22H21ClN2O3S2 — CID 55308970

IUPAC[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate
SMILESCC(=O)N(c1nc(COC(=O)CSc2ccccc2Cl)cs1)c1cccc(C)c1C
InChIInChI=1S/C22H21ClN2O3S2/c1-14-7-6-9-19(15(14)2)25(16(3)26)22-24-17(12-30-22)11-28-21(27)13-29-20-10-5-4-8-18(20)23/h4-10,12H,11,13H2,1-3H3
InChIKeySYIFFANYGUHYRU-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.93
Rot. Bonds7

About [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate

[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate (PubChem CID 55308970) has the molecular formula C22H21ClN2O3S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate
PubChem CID55308970
Molecular FormulaC22H21ClN2O3S2
Molecular Weight461.01 g/mol
Exact Mass460.07
IUPAC Name[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate
SMILESCC(=O)N(c1nc(COC(=O)CSc2ccccc2Cl)cs1)c1cccc(C)c1C
InChIInChI=1S/C22H21ClN2O3S2/c1-14-7-6-9-19(15(14)2)25(16(3)26)22-24-17(12-30-22)11-28-21(27)13-29-20-10-5-4-8-18(20)23/h4-10,12H,11,13H2,1-3H3
InChIKeySYIFFANYGUHYRU-UHFFFAOYSA-N
XLogP5.93
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(2,6-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
CID 24684744
N-(2,3-dimethylphenyl)-N-[4-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 52728155
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate
CID 55315093
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-amino-3-methylbenzoate
CID 55562461
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[4-(difluoromethoxy)phenyl]acetate
CID 55386184
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-ethylphenoxy)acetate
CID 55316654
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl (Z)-2-methylpent-2-enoate
CID 56511208
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424269
2-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methoxy]-5-chlorobenzamide
CID 24598889
N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
CID 8635922
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate
CID 55315666
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate
CID 31985817

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate?
The IUPAC name of [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate (CID 55308970) is [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate.
What is the SMILES notation for [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate?
The canonical SMILES for [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate is CC(=O)N(c1nc(COC(=O)CSc2ccccc2Cl)cs1)c1cccc(C)c1C.
What is the InChIKey of [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate?
The InChIKey is SYIFFANYGUHYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S2/c1-14-7-6-9-19(15(14)2)25(16(3)26)22-24-17(12-30-22)11-28-21(27)13-29-20-10-5-4-8-18(20)23/h4-10,12H,11,13H2,1-3H3.
What are the key properties of [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate?
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate has a molecular weight of 461.01 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate is sourced from PubChem (CID 55308970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).