(5Z)-2-imino-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one

C17H13N5O2S2 — CID 44579065

IUPAC(5Z)-2-imino-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2cn[nH]c2-c2ccc(OC)cc2)C(=O)N1c1nccs1
InChIInChI=1S/C17H13N5O2S2/c1-24-12-4-2-10(3-5-12)14-11(9-20-21-14)8-13-15(23)22(16(18)26-13)17-19-6-7-25-17/h2-9,18H,1H3,(H,20,21)/b13-8-,18-16-
InChIKeyMBUXGYIHKNSNBE-XBLVXMFCSA-N
MW383.46 g/mol
LogP3.60
Rot. Bonds4

About (5Z)-2-imino-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one

(5Z)-2-imino-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one (PubChem CID 44579065) has the molecular formula C17H13N5O2S2 and a molecular weight of 383.46 g/mol. Its IUPAC name is (5Z)-2-imino-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-imino-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
PubChem CID44579065
Molecular FormulaC17H13N5O2S2
Molecular Weight383.46 g/mol
Exact Mass383.05
IUPAC Name(5Z)-2-imino-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2cn[nH]c2-c2ccc(OC)cc2)C(=O)N1c1nccs1
InChIInChI=1S/C17H13N5O2S2/c1-24-12-4-2-10(3-5-12)14-11(9-20-21-14)8-13-15(23)22(16(18)26-13)17-19-6-7-25-17/h2-9,18H,1H3,(H,20,21)/b13-8-,18-16-
InChIKeyMBUXGYIHKNSNBE-XBLVXMFCSA-N
XLogP3.60
TPSA94.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5Z)-2-imino-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-imino-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-imino-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one (CID 44579065) is (5Z)-2-imino-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-imino-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-imino-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C\c2cn[nH]c2-c2ccc(OC)cc2)C(=O)N1c1nccs1.
What is the InChIKey of (5Z)-2-imino-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one?
The InChIKey is MBUXGYIHKNSNBE-XBLVXMFCSA-N. The full InChI is InChI=1S/C17H13N5O2S2/c1-24-12-4-2-10(3-5-12)14-11(9-20-21-14)8-13-15(23)22(16(18)26-13)17-19-6-7-25-17/h2-9,18H,1H3,(H,20,21)/b13-8-,18-16-.
What are the key properties of (5Z)-2-imino-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one?
(5Z)-2-imino-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one has a molecular weight of 383.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-imino-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 44579065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).