[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate

C21H19ClN2O5S — CID 55442466

IUPAC[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C21H19ClN2O5S/c1-12(19(25)23-16-10-15(27-2)8-9-18(16)28-3)29-21(26)17-11-30-20(24-17)13-4-6-14(22)7-5-13/h4-12H,1-3H3,(H,23,25)
InChIKeyCXPHHBCCYWUTOR-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.66
Rot. Bonds7

About [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 55442466) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID55442466
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C21H19ClN2O5S/c1-12(19(25)23-16-10-15(27-2)8-9-18(16)28-3)29-21(26)17-11-30-20(24-17)13-4-6-14(22)7-5-13/h4-12H,1-3H3,(H,23,25)
InChIKeyCXPHHBCCYWUTOR-UHFFFAOYSA-N
XLogP4.66
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55442490
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310461
N-(2,5-dimethoxyphenyl)-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 110409324
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9136024
N-(5-acetamido-2-methoxyphenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 42092835
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46660375
2-(4-chlorophenoxy)-N-(2,5-dimethoxyphenyl)propanamide
CID 4943920
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 46790872
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561151
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827271
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33119809
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827293

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 55442466) is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate is COc1ccc(OC)c(NC(=O)C(C)OC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is CXPHHBCCYWUTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-12(19(25)23-16-10-15(27-2)8-9-18(16)28-3)29-21(26)17-11-30-20(24-17)13-4-6-14(22)7-5-13/h4-12H,1-3H3,(H,23,25).
What are the key properties of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 446.91 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55442466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).