(5Z)-2-(3,4-dimethylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one

C17H15N3OS — CID 135547146

IUPAC(5Z)-2-(3,4-dimethylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cccnc3)S2)cc1C
InChIInChI=1S/C17H15N3OS/c1-11-5-6-14(8-12(11)2)19-17-20-16(21)15(22-17)9-13-4-3-7-18-10-13/h3-10H,1-2H3,(H,19,20,21)/b15-9-
InChIKeyKXVOHUYXORHCBP-DHDCSXOGSA-N
MW309.39 g/mol
LogP3.59
Rot. Bonds2

About (5Z)-2-(3,4-dimethylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one

(5Z)-2-(3,4-dimethylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 135547146) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is (5Z)-2-(3,4-dimethylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3,4-dimethylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID135547146
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name(5Z)-2-(3,4-dimethylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cccnc3)S2)cc1C
InChIInChI=1S/C17H15N3OS/c1-11-5-6-14(8-12(11)2)19-17-20-16(21)15(22-17)9-13-4-3-7-18-10-13/h3-10H,1-2H3,(H,19,20,21)/b15-9-
InChIKeyKXVOHUYXORHCBP-DHDCSXOGSA-N
XLogP3.59
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3,4-dimethylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3,4-dimethylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one (CID 135547146) is (5Z)-2-(3,4-dimethylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3,4-dimethylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3,4-dimethylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccnc3)S2)cc1C.
What is the InChIKey of (5Z)-2-(3,4-dimethylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is KXVOHUYXORHCBP-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-11-5-6-14(8-12(11)2)19-17-20-16(21)15(22-17)9-13-4-3-7-18-10-13/h3-10H,1-2H3,(H,19,20,21)/b15-9-.
What are the key properties of (5Z)-2-(3,4-dimethylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?
(5Z)-2-(3,4-dimethylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 309.39 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3,4-dimethylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135547146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).