(5E)-5-[(4-chlorophenyl)methylidene]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]imino]-3-prop-2-enyl-1,3-thiazolidin-4-one

C19H19ClN4OS2 — CID 7559814

IUPAC(5E)-5-[(4-chlorophenyl)methylidene]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=Nc1nnc(CC(C)C)s1
InChIInChI=1S/C19H19ClN4OS2/c1-4-9-24-17(25)15(11-13-5-7-14(20)8-6-13)26-19(24)21-18-23-22-16(27-18)10-12(2)3/h4-8,11-12H,1,9-10H2,2-3H3/b15-11+,21-19?
InChIKeyYOHOPRTYKCQVEF-XXSZMANFSA-N
MW418.98 g/mol
LogP5.18
Rot. Bonds6

About (5E)-5-[(4-chlorophenyl)methylidene]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]imino]-3-prop-2-enyl-1,3-thiazolidin-4-one

(5E)-5-[(4-chlorophenyl)methylidene]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 7559814) has the molecular formula C19H19ClN4OS2 and a molecular weight of 418.98 g/mol. Its IUPAC name is (5E)-5-[(4-chlorophenyl)methylidene]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-chlorophenyl)methylidene]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID7559814
Molecular FormulaC19H19ClN4OS2
Molecular Weight418.98 g/mol
Exact Mass418.07
IUPAC Name(5E)-5-[(4-chlorophenyl)methylidene]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=Nc1nnc(CC(C)C)s1
InChIInChI=1S/C19H19ClN4OS2/c1-4-9-24-17(25)15(11-13-5-7-14(20)8-6-13)26-19(24)21-18-23-22-16(27-18)10-12(2)3/h4-8,11-12H,1,9-10H2,2-3H3/b15-11+,21-19?
InChIKeyYOHOPRTYKCQVEF-XXSZMANFSA-N
XLogP5.18
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.98
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5E)-2-[(5-butyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 7559813
(5E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 7559769
(2Z,5E)-5-[(4-chlorophenyl)methylidene]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-(prop-2-enylamino)-1,3-thiazolidin-4-one
CID 6390528
(2E,5Z)-5-[(2,4-dichlorophenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18845972
(2E,5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18845938
(2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 18845963
(5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27433958
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18843880
(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 88888294
(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
(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
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2181127

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 7559814) is (5E)-5-[(4-chlorophenyl)methylidene]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-chlorophenyl)methylidene]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-chlorophenyl)methylidene]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=Nc1nnc(CC(C)C)s1.
What is the InChIKey of (5E)-5-[(4-chlorophenyl)methylidene]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is YOHOPRTYKCQVEF-XXSZMANFSA-N. The full InChI is InChI=1S/C19H19ClN4OS2/c1-4-9-24-17(25)15(11-13-5-7-14(20)8-6-13)26-19(24)21-18-23-22-16(27-18)10-12(2)3/h4-8,11-12H,1,9-10H2,2-3H3/b15-11+,21-19?.
What are the key properties of (5E)-5-[(4-chlorophenyl)methylidene]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?
(5E)-5-[(4-chlorophenyl)methylidene]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]imino]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 418.98 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chlorophenyl)methylidene]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 7559814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).