[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate

C24H20ClN3O3S — CID 55998379

IUPAC[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2ccc3nc(Cl)ccc3c2)cs1
InChIInChI=1S/C24H20ClN3O3S/c1-14-4-7-20(10-15(14)2)28(16(3)29)24-26-19(13-32-24)12-31-23(30)18-5-8-21-17(11-18)6-9-22(25)27-21/h4-11,13H,12H2,1-3H3
InChIKeyNQPPPKWZCQXQNR-UHFFFAOYSA-N
MW465.96 g/mol
LogP6.00
Rot. Bonds5

About [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate (PubChem CID 55998379) has the molecular formula C24H20ClN3O3S and a molecular weight of 465.96 g/mol. Its IUPAC name is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate
PubChem CID55998379
Molecular FormulaC24H20ClN3O3S
Molecular Weight465.96 g/mol
Exact Mass465.09
IUPAC Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2ccc3nc(Cl)ccc3c2)cs1
InChIInChI=1S/C24H20ClN3O3S/c1-14-4-7-20(10-15(14)2)28(16(3)29)24-26-19(13-32-24)12-31-23(30)18-5-8-21-17(11-18)6-9-22(25)27-21/h4-11,13H,12H2,1-3H3
InChIKeyNQPPPKWZCQXQNR-UHFFFAOYSA-N
XLogP6.00
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.96
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 7695936
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-methylbenzoate
CID 7785928
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386904
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 55313046
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dichlorobenzoate
CID 55313959
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2121621
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 41280108
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 7419085
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386989
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate
CID 16522241
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 55313658
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate
CID 7797118

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate?
The IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate (CID 55998379) is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate is CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2ccc3nc(Cl)ccc3c2)cs1.
What is the InChIKey of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate?
The InChIKey is NQPPPKWZCQXQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3S/c1-14-4-7-20(10-15(14)2)28(16(3)29)24-26-19(13-32-24)12-31-23(30)18-5-8-21-17(11-18)6-9-22(25)27-21/h4-11,13H,12H2,1-3H3.
What are the key properties of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate?
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate has a molecular weight of 465.96 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55998379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).