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

C21H18N4O3S2 — CID 18846024

IUPAC(2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
SMILESCOc1cccc(/C=C2\S/C(=N/c3nnc(C)s3)N(c3ccccc3)C2=O)c1OC
InChIInChI=1S/C21H18N4O3S2/c1-13-23-24-20(29-13)22-21-25(15-9-5-4-6-10-15)19(26)17(30-21)12-14-8-7-11-16(27-2)18(14)28-3/h4-12H,1-3H3/b17-12-,22-21+
InChIKeyKBAHMQHOSIJFSH-PJTLKFSUSA-N
MW438.53 g/mol
LogP4.67
Rot. Bonds5

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

(2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 18846024) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
PubChem CID18846024
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name(2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
SMILESCOc1cccc(/C=C2\S/C(=N/c3nnc(C)s3)N(c3ccccc3)C2=O)c1OC
InChIInChI=1S/C21H18N4O3S2/c1-13-23-24-20(29-13)22-21-25(15-9-5-4-6-10-15)19(26)17(30-21)12-14-8-7-11-16(27-2)18(14)28-3/h4-12H,1-3H3/b17-12-,22-21+
InChIKeyKBAHMQHOSIJFSH-PJTLKFSUSA-N
XLogP4.67
TPSA76.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 43861776
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 46237048
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18844044
(5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 7559806
5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3424626
(2E,5Z)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845814
(2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844299
5-[(2,3-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3668018
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 2262168
(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

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (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) is (2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one is COc1cccc(/C=C2\S/C(=N/c3nnc(C)s3)N(c3ccccc3)C2=O)c1OC.
What is the InChIKey of (2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is KBAHMQHOSIJFSH-PJTLKFSUSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-13-23-24-20(29-13)22-21-25(15-9-5-4-6-10-15)19(26)17(30-21)12-14-8-7-11-16(27-2)18(14)28-3/h4-12H,1-3H3/b17-12-,22-21+.
What are the key properties of (2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one?
(2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 438.53 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18846024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).