[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate

C21H17ClN2O3S — CID 8603586

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)/C=C/c2cccc(Cl)c2)cs1
InChIInChI=1S/C21H17ClN2O3S/c1-15(25)24(19-8-3-2-4-9-19)21-23-18(14-28-21)13-27-20(26)11-10-16-6-5-7-17(22)12-16/h2-12,14H,13H2,1H3/b11-10+
InChIKeyRKXUGOSKROPOPX-ZHACJKMWSA-N
MW412.90 g/mol
LogP5.24
Rot. Bonds6

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 8603586) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID8603586
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)/C=C/c2cccc(Cl)c2)cs1
InChIInChI=1S/C21H17ClN2O3S/c1-15(25)24(19-8-3-2-4-9-19)21-23-18(14-28-21)13-27-20(26)11-10-16-6-5-7-17(22)12-16/h2-12,14H,13H2,1H3/b11-10+
InChIKeyRKXUGOSKROPOPX-ZHACJKMWSA-N
XLogP5.24
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate
CID 167802219
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 7852152
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 7581809
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968229
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018268
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
CID 8790409
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(3-chlorophenoxy)propanoate
CID 46793716
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(3-methylphenyl)methoxy]benzoate
CID 16514853

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate (CID 8603586) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate is CC(=O)N(c1ccccc1)c1nc(COC(=O)/C=C/c2cccc(Cl)c2)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is RKXUGOSKROPOPX-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-15(25)24(19-8-3-2-4-9-19)21-23-18(14-28-21)13-27-20(26)11-10-16-6-5-7-17(22)12-16/h2-12,14H,13H2,1H3/b11-10+.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 412.90 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 8603586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).