[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate

C20H17ClN2O3S — CID 7838544

IUPAC[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2cccc(Cl)c2)cs1
InChIInChI=1S/C20H17ClN2O3S/c1-13-5-3-8-18(9-13)23(14(2)24)20-22-17(12-27-20)11-26-19(25)15-6-4-7-16(21)10-15/h3-10,12H,11H2,1-2H3
InChIKeySXRDREGKDHKWQD-UHFFFAOYSA-N
MW400.89 g/mol
LogP5.15
Rot. Bonds5

About [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate (PubChem CID 7838544) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
PubChem CID7838544
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2cccc(Cl)c2)cs1
InChIInChI=1S/C20H17ClN2O3S/c1-13-5-3-8-18(9-13)23(14(2)24)20-22-17(12-27-20)11-26-19(25)15-6-4-7-16(21)10-15/h3-10,12H,11H2,1-2H3
InChIKeySXRDREGKDHKWQD-UHFFFAOYSA-N
XLogP5.15
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.89
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate?
The IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate (CID 7838544) is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate.
What is the SMILES notation for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate?
The canonical SMILES for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate is CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2cccc(Cl)c2)cs1.
What is the InChIKey of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate?
The InChIKey is SXRDREGKDHKWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-13-5-3-8-18(9-13)23(14(2)24)20-22-17(12-27-20)11-26-19(25)15-6-4-7-16(21)10-15/h3-10,12H,11H2,1-2H3.
What are the key properties of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate?
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate has a molecular weight of 400.89 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate is sourced from PubChem (CID 7838544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).