(2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone

C19H23ClN2O3S — CID 87719624

IUPAC(2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
SMILESCCCCN1C(C)=C(/C(C)=N/O)S/C1=C\C(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C19H23ClN2O3S/c1-5-6-9-22-13(3)19(12(2)21-24)26-18(22)11-16(23)15-10-14(20)7-8-17(15)25-4/h7-8,10-11,24H,5-6,9H2,1-4H3/b18-11-,21-12+
InChIKeyBGJCHESDNYRNHM-YWCFWNIMSA-N
MW394.92 g/mol
LogP5.30
Rot. Bonds7

About (2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone

(2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone (PubChem CID 87719624) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is (2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name(2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
PubChem CID87719624
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name(2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
SMILESCCCCN1C(C)=C(/C(C)=N/O)S/C1=C\C(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C19H23ClN2O3S/c1-5-6-9-22-13(3)19(12(2)21-24)26-18(22)11-16(23)15-10-14(20)7-8-17(15)25-4/h7-8,10-11,24H,5-6,9H2,1-4H3/b18-11-,21-12+
InChIKeyBGJCHESDNYRNHM-YWCFWNIMSA-N
XLogP5.30
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.92
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69322444
2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69322537
2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69323133
(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone
CID 24951427
(2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 24955353
(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone
CID 69321127
2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69188299
N-(3-butyl-4,5-dimethyl-1,3-thiazolidin-2-ylidene)-5-chloro-2-methoxybenzamide
CID 67280856
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
(2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone
CID 69321449
1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone
CID 69322304
1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone?
The IUPAC name of (2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone (CID 87719624) is (2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone.
What is the SMILES notation for (2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone?
The canonical SMILES for (2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone is CCCCN1C(C)=C(/C(C)=N/O)S/C1=C\C(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of (2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone?
The InChIKey is BGJCHESDNYRNHM-YWCFWNIMSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c1-5-6-9-22-13(3)19(12(2)21-24)26-18(22)11-16(23)15-10-14(20)7-8-17(15)25-4/h7-8,10-11,24H,5-6,9H2,1-4H3/b18-11-,21-12+.
What are the key properties of (2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone?
(2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone has a molecular weight of 394.92 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 87719624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).