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

C16H13N3OS — CID 135547125

IUPAC(5Z)-2-(3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2\NC(=O)/C(=C/c3cccnc3)S2)c1
InChIInChI=1S/C16H13N3OS/c1-11-4-2-6-13(8-11)18-16-19-15(20)14(21-16)9-12-5-3-7-17-10-12/h2-10H,1H3,(H,18,19,20)/b14-9-
InChIKeyKVANVINNWMKRBI-ZROIWOOFSA-N
MW295.37 g/mol
LogP3.28
Rot. Bonds2

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

(5Z)-2-(3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 135547125) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is (5Z)-2-(3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID135547125
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name(5Z)-2-(3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2\NC(=O)/C(=C/c3cccnc3)S2)c1
InChIInChI=1S/C16H13N3OS/c1-11-4-2-6-13(8-11)18-16-19-15(20)14(21-16)9-12-5-3-7-17-10-12/h2-10H,1H3,(H,18,19,20)/b14-9-
InChIKeyKVANVINNWMKRBI-ZROIWOOFSA-N
XLogP3.28
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.28
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-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one (CID 135547125) is (5Z)-2-(3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one is Cc1cccc(/N=C2\NC(=O)/C(=C/c3cccnc3)S2)c1.
What is the InChIKey of (5Z)-2-(3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is KVANVINNWMKRBI-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-11-4-2-6-13(8-11)18-16-19-15(20)14(21-16)9-12-5-3-7-17-10-12/h2-10H,1H3,(H,18,19,20)/b14-9-.
What are the key properties of (5Z)-2-(3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?
(5Z)-2-(3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 295.37 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135547125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).