[4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C23H19NO4S2 — CID 2131402

IUPAC[4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESC=CCN1C(=O)/C(=C\c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)SC1=S
InChIInChI=1S/C23H19NO4S2/c1-3-14-24-22(26)20(30-23(24)29)15-17-6-11-19(12-7-17)28-21(25)13-8-16-4-9-18(27-2)10-5-16/h3-13,15H,1,14H2,2H3/b13-8+,20-15+
InChIKeyKMFJUPJDRHPXRF-QOSRDPBLSA-N
MW437.54 g/mol
LogP4.70
Rot. Bonds7

About [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 2131402) has the molecular formula C23H19NO4S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID2131402
Molecular FormulaC23H19NO4S2
Molecular Weight437.54 g/mol
Exact Mass437.08
IUPAC Name[4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESC=CCN1C(=O)/C(=C\c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)SC1=S
InChIInChI=1S/C23H19NO4S2/c1-3-14-24-22(26)20(30-23(24)29)15-17-6-11-19(12-7-17)28-21(25)13-8-16-4-9-18(27-2)10-5-16/h3-13,15H,1,14H2,2H3/b13-8+,20-15+
InChIKeyKMFJUPJDRHPXRF-QOSRDPBLSA-N
XLogP4.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2131404
[4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3399800
[4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 2908608
[4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 2250712
[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate
CID 3096741
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1224732
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 18847816
3-(2-hydroxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3537593
[4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 2258166
[2-methoxy-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 2940781
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369703

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 2131402) is [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is C=CCN1C(=O)/C(=C\c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)SC1=S.
What is the InChIKey of [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is KMFJUPJDRHPXRF-QOSRDPBLSA-N. The full InChI is InChI=1S/C23H19NO4S2/c1-3-14-24-22(26)20(30-23(24)29)15-17-6-11-19(12-7-17)28-21(25)13-8-16-4-9-18(27-2)10-5-16/h3-13,15H,1,14H2,2H3/b13-8+,20-15+.
What are the key properties of [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 437.54 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2131402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).