2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C14H16ClN3O2S — CID 168574300

IUPAC2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(C=NN=C2NC(=O)CS2)cc1Cl
InChIInChI=1S/C14H16ClN3O2S/c1-2-3-6-20-12-5-4-10(7-11(12)15)8-16-18-14-17-13(19)9-21-14/h4-5,7-8H,2-3,6,9H2,1H3,(H,17,18,19)
InChIKeyMNMMVAGEOKHJPA-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.07
Rot. Bonds6

About 2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168574300) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168574300
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(C=NN=C2NC(=O)CS2)cc1Cl
InChIInChI=1S/C14H16ClN3O2S/c1-2-3-6-20-12-5-4-10(7-11(12)15)8-16-18-14-17-13(19)9-21-14/h4-5,7-8H,2-3,6,9H2,1H3,(H,17,18,19)
InChIKeyMNMMVAGEOKHJPA-UHFFFAOYSA-N
XLogP3.07
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-butoxy-4-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574302
2-[(3-chloro-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576567
2-[(4-nonoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574506
2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576004
2-[(3-butoxy-4,5-difluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574330
2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576511
2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573973
2-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573960
2-[(Z)-(3-ethoxy-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136663997
2-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576099
(2Z)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135454338
2-[(2-chloro-5-methoxy-4-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576097

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168574300) is 2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCCCOc1ccc(C=NN=C2NC(=O)CS2)cc1Cl.
What is the InChIKey of 2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is MNMMVAGEOKHJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-2-3-6-20-12-5-4-10(7-11(12)15)8-16-18-14-17-13(19)9-21-14/h4-5,7-8H,2-3,6,9H2,1H3,(H,17,18,19).
What are the key properties of 2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 325.82 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxy-3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168574300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).