methyl 3-[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]prop-2-enoate

C14H13N3O3S — CID 168575083

IUPACmethyl 3-[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C=NN=C2NC(=O)CS2)cc1
InChIInChI=1S/C14H13N3O3S/c1-20-13(19)7-6-10-2-4-11(5-3-10)8-15-17-14-16-12(18)9-21-14/h2-8H,9H2,1H3,(H,16,17,18)
InChIKeyJDNRXTMGJDUQQH-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.43
Rot. Bonds4

About methyl 3-[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]prop-2-enoate

methyl 3-[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]prop-2-enoate (PubChem CID 168575083) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 3-[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]prop-2-enoate
PubChem CID168575083
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Namemethyl 3-[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C=NN=C2NC(=O)CS2)cc1
InChIInChI=1S/C14H13N3O3S/c1-20-13(19)7-6-10-2-4-11(5-3-10)8-15-17-14-16-12(18)9-21-14/h2-8H,9H2,1H3,(H,16,17,18)
InChIKeyJDNRXTMGJDUQQH-UHFFFAOYSA-N
XLogP1.43
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.43
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135823200
(2Z)-2-[(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135734362
2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137319883
(2E)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135444060
(2Z)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135454338
[4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 135736980
(2Z)-2-[(E)-(4-ethylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135800090
2-[(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573861
2-[[4-(4-methylphenoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575298
2-[(Z)-[4-(N-methylanilino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136831641
[4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 172920526
4-[(Z)-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzonitrile
CID 135659492

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]prop-2-enoate (CID 168575083) is methyl 3-[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(C=NN=C2NC(=O)CS2)cc1.
What is the InChIKey of methyl 3-[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]prop-2-enoate?
The InChIKey is JDNRXTMGJDUQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-20-13(19)7-6-10-2-4-11(5-3-10)8-15-17-14-16-12(18)9-21-14/h2-8H,9H2,1H3,(H,16,17,18).
What are the key properties of methyl 3-[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]prop-2-enoate?
methyl 3-[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]prop-2-enoate has a molecular weight of 303.34 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 168575083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).