2-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C21H17ClN4O3S — CID 168575230

IUPAC2-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1oc(-c2ccccc2Cl)nc1COc1ccc(C=NN=C2NC(=O)CS2)cc1
InChIInChI=1S/C21H17ClN4O3S/c1-13-18(24-20(29-13)16-4-2-3-5-17(16)22)11-28-15-8-6-14(7-9-15)10-23-26-21-25-19(27)12-30-21/h2-10H,11-12H2,1H3,(H,25,26,27)
InChIKeyQAQLXEBTZYAAEX-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.44
Rot. Bonds6

About 2-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168575230) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 2-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168575230
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name2-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1oc(-c2ccccc2Cl)nc1COc1ccc(C=NN=C2NC(=O)CS2)cc1
InChIInChI=1S/C21H17ClN4O3S/c1-13-18(24-20(29-13)16-4-2-3-5-17(16)22)11-28-15-8-6-14(7-9-15)10-23-26-21-25-19(27)12-30-21/h2-10H,11-12H2,1H3,(H,25,26,27)
InChIKeyQAQLXEBTZYAAEX-UHFFFAOYSA-N
XLogP4.44
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135641776
(2Z)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135926222
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573993
1-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630766
2-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574188
(2Z)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135823200
2-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574177
2-[[4-(4-methylphenoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575298
2-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576641
2-[(4-nonoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574506
2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576004
(2Z)-2-[(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135734362

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168575230) is 2-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is Cc1oc(-c2ccccc2Cl)nc1COc1ccc(C=NN=C2NC(=O)CS2)cc1.
What is the InChIKey of 2-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is QAQLXEBTZYAAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-13-18(24-20(29-13)16-4-2-3-5-17(16)22)11-28-15-8-6-14(7-9-15)10-23-26-21-25-19(27)12-30-21/h2-10H,11-12H2,1H3,(H,25,26,27).
What are the key properties of 2-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 440.91 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168575230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).