(2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C22H18N4O2S2 — CID 18846082

IUPAC(2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(/C=C2\S/C(=N/c3nnc(C)s3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H18N4O2S2/c1-3-13-28-18-11-9-16(10-12-18)14-19-20(27)26(17-7-5-4-6-8-17)22(30-19)23-21-25-24-15(2)29-21/h3-12,14H,1,13H2,2H3/b19-14-,23-22+
InChIKeySUBAOJJBPKJFKA-UVOXWLTBSA-N
MW434.55 g/mol
LogP5.22
Rot. Bonds6

About (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 18846082) has the molecular formula C22H18N4O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID18846082
Molecular FormulaC22H18N4O2S2
Molecular Weight434.55 g/mol
Exact Mass434.09
IUPAC Name(2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(/C=C2\S/C(=N/c3nnc(C)s3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H18N4O2S2/c1-3-13-28-18-11-9-16(10-12-18)14-19-20(27)26(17-7-5-4-6-8-17)22(30-19)23-21-25-24-15(2)29-21/h3-12,14H,1,13H2,2H3/b19-14-,23-22+
InChIKeySUBAOJJBPKJFKA-UVOXWLTBSA-N
XLogP5.22
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18845779
(2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
CID 18846040
(2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
CID 18846024
(2E,5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one
CID 18843036
(5Z)-5-benzylidene-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 6089911
(2E,5Z)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18845008
2-[4-[(E)-[(2E)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862146
propan-2-yl 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126193059
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 18844066
2-[3-[(E)-[(2E)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 43862526
(5Z)-5-[(5-methoxy-2-pyridinyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 118548188
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 7559826

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 18846082) is (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCOc1ccc(/C=C2\S/C(=N/c3nnc(C)s3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is SUBAOJJBPKJFKA-UVOXWLTBSA-N. The full InChI is InChI=1S/C22H18N4O2S2/c1-3-13-28-18-11-9-16(10-12-18)14-19-20(27)26(17-7-5-4-6-8-17)22(30-19)23-21-25-24-15(2)29-21/h3-12,14H,1,13H2,2H3/b19-14-,23-22+.
What are the key properties of (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 434.55 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18846082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).