[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate

C20H21ClN4O4S2 — CID 55999329

IUPAC[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
SMILESCC(=O)N(c1nc(COC(=O)CSCc2noc(C)n2)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C20H21ClN4O4S2/c1-11-5-12(2)19(16(21)6-11)25(14(4)26)20-23-15(8-31-20)7-28-18(27)10-30-9-17-22-13(3)29-24-17/h5-6,8H,7,9-10H2,1-4H3
InChIKeyQNXQBRZTWAAMAS-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.77
Rot. Bonds8

About [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate

[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate (PubChem CID 55999329) has the molecular formula C20H21ClN4O4S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
PubChem CID55999329
Molecular FormulaC20H21ClN4O4S2
Molecular Weight481.00 g/mol
Exact Mass480.07
IUPAC Name[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
SMILESCC(=O)N(c1nc(COC(=O)CSCc2noc(C)n2)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C20H21ClN4O4S2/c1-11-5-12(2)19(16(21)6-11)25(14(4)26)20-23-15(8-31-20)7-28-18(27)10-30-9-17-22-13(3)29-24-17/h5-6,8H,7,9-10H2,1-4H3
InChIKeyQNXQBRZTWAAMAS-UHFFFAOYSA-N
XLogP4.77
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate?
The IUPAC name of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate (CID 55999329) is [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate.
What is the SMILES notation for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate?
The canonical SMILES for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate is CC(=O)N(c1nc(COC(=O)CSCc2noc(C)n2)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-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate?
The InChIKey is QNXQBRZTWAAMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S2/c1-11-5-12(2)19(16(21)6-11)25(14(4)26)20-23-15(8-31-20)7-28-18(27)10-30-9-17-22-13(3)29-24-17/h5-6,8H,7,9-10H2,1-4H3.
What are the key properties of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate?
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate has a molecular weight of 481.00 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate is sourced from PubChem (CID 55999329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).