(5Z)-2-imino-5-[[5-(4-methylsulfonylphenyl)-3-pyridinyl]methylidene]-1,3-thiazolidin-4-one

C16H13N3O3S2 — CID 155511880

IUPAC(5Z)-2-imino-5-[[5-(4-methylsulfonylphenyl)-3-pyridinyl]methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2cncc(-c3ccc(S(C)(=O)=O)cc3)c2)S1
InChIInChI=1S/C16H13N3O3S2/c1-24(21,22)13-4-2-11(3-5-13)12-6-10(8-18-9-12)7-14-15(20)19-16(17)23-14/h2-9H,1H3,(H2,17,19,20)/b14-7-
InChIKeyJITAYSQVLSDQMN-AUWJEWJLSA-N
MW359.43 g/mol
LogP2.29
Rot. Bonds3

About (5Z)-2-imino-5-[[5-(4-methylsulfonylphenyl)-3-pyridinyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-imino-5-[[5-(4-methylsulfonylphenyl)-3-pyridinyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 155511880) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (5Z)-2-imino-5-[[5-(4-methylsulfonylphenyl)-3-pyridinyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-imino-5-[[5-(4-methylsulfonylphenyl)-3-pyridinyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID155511880
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC Name(5Z)-2-imino-5-[[5-(4-methylsulfonylphenyl)-3-pyridinyl]methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2cncc(-c3ccc(S(C)(=O)=O)cc3)c2)S1
InChIInChI=1S/C16H13N3O3S2/c1-24(21,22)13-4-2-11(3-5-13)12-6-10(8-18-9-12)7-14-15(20)19-16(17)23-14/h2-9H,1H3,(H2,17,19,20)/b14-7-
InChIKeyJITAYSQVLSDQMN-AUWJEWJLSA-N
XLogP2.29
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-imino-5-[[5-(4-methylsulfonylphenyl)-3-pyridinyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-imino-5-[[5-(4-methylsulfonylphenyl)-3-pyridinyl]methylidene]-1,3-thiazolidin-4-one (CID 155511880) is (5Z)-2-imino-5-[[5-(4-methylsulfonylphenyl)-3-pyridinyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-imino-5-[[5-(4-methylsulfonylphenyl)-3-pyridinyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-imino-5-[[5-(4-methylsulfonylphenyl)-3-pyridinyl]methylidene]-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)/C(=C/c2cncc(-c3ccc(S(C)(=O)=O)cc3)c2)S1.
What is the InChIKey of (5Z)-2-imino-5-[[5-(4-methylsulfonylphenyl)-3-pyridinyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is JITAYSQVLSDQMN-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c1-24(21,22)13-4-2-11(3-5-13)12-6-10(8-18-9-12)7-14-15(20)19-16(17)23-14/h2-9H,1H3,(H2,17,19,20)/b14-7-.
What are the key properties of (5Z)-2-imino-5-[[5-(4-methylsulfonylphenyl)-3-pyridinyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-imino-5-[[5-(4-methylsulfonylphenyl)-3-pyridinyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 359.43 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-imino-5-[[5-(4-methylsulfonylphenyl)-3-pyridinyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 155511880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).