[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H20ClN3O4S — CID 24685612

IUPAC[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2csc(N(C(C)=O)c3cccc(Cl)c3)n2)c1C
InChIInChI=1S/C21H20ClN3O4S/c1-11-18(13(3)26)12(2)23-19(11)20(28)29-9-16-10-30-21(24-16)25(14(4)27)17-7-5-6-15(22)8-17/h5-8,10,23H,9H2,1-4H3
InChIKeyAOBTXBYDSGYMTL-UHFFFAOYSA-N
MW445.93 g/mol
LogP4.99
Rot. Bonds6

About [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 24685612) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID24685612
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2csc(N(C(C)=O)c3cccc(Cl)c3)n2)c1C
InChIInChI=1S/C21H20ClN3O4S/c1-11-18(13(3)26)12(2)23-19(11)20(28)29-9-16-10-30-21(24-16)25(14(4)27)17-7-5-6-15(22)8-17/h5-8,10,23H,9H2,1-4H3
InChIKeyAOBTXBYDSGYMTL-UHFFFAOYSA-N
XLogP4.99
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968229
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018268
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate
CID 35193103
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 7852152
N-(3-chlorophenyl)-N-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 39046550
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603586
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dichlorobenzoate
CID 55313959
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate
CID 7867411
2-O-[[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30203234
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 7581809
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(3-chlorophenoxy)propanoate
CID 46793716

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 24685612) is [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCc2csc(N(C(C)=O)c3cccc(Cl)c3)n2)c1C.
What is the InChIKey of [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is AOBTXBYDSGYMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-11-18(13(3)26)12(2)23-19(11)20(28)29-9-16-10-30-21(24-16)25(14(4)27)17-7-5-6-15(22)8-17/h5-8,10,23H,9H2,1-4H3.
What are the key properties of [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 445.93 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 24685612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).