[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate

C23H22ClFN2O3S2 — CID 16513490

IUPAC[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate
SMILESCC(=O)N(c1nc(COC(=O)CSCc2ccc(F)cc2)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C23H22ClFN2O3S2/c1-14-8-15(2)22(20(24)9-14)27(16(3)28)23-26-19(12-32-23)10-30-21(29)13-31-11-17-4-6-18(25)7-5-17/h4-9,12H,10-11,13H2,1-3H3
InChIKeyLUUFEJPRIBNDHH-UHFFFAOYSA-N
MW493.03 g/mol
LogP6.21
Rot. Bonds8

About [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate

[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate (PubChem CID 16513490) has the molecular formula C23H22ClFN2O3S2 and a molecular weight of 493.03 g/mol. Its IUPAC name is [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate
PubChem CID16513490
Molecular FormulaC23H22ClFN2O3S2
Molecular Weight493.03 g/mol
Exact Mass492.07
IUPAC Name[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate
SMILESCC(=O)N(c1nc(COC(=O)CSCc2ccc(F)cc2)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C23H22ClFN2O3S2/c1-14-8-15(2)22(20(24)9-14)27(16(3)28)23-26-19(12-32-23)10-30-21(29)13-31-11-17-4-6-18(25)7-5-17/h4-9,12H,10-11,13H2,1-3H3
InChIKeyLUUFEJPRIBNDHH-UHFFFAOYSA-N
XLogP6.21
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate?
The IUPAC name of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate (CID 16513490) is [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate.
What is the SMILES notation for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate?
The canonical SMILES for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate is CC(=O)N(c1nc(COC(=O)CSCc2ccc(F)cc2)cs1)c1c(C)cc(C)cc1Cl.
What is the InChIKey of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate?
The InChIKey is LUUFEJPRIBNDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O3S2/c1-14-8-15(2)22(20(24)9-14)27(16(3)28)23-26-19(12-32-23)10-30-21(29)13-31-11-17-4-6-18(25)7-5-17/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate?
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate has a molecular weight of 493.03 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 16513490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).