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

C20H18N6OS3 — CID 44579154

IUPAC(5Z)-2-imino-3-(1,3-thiazol-2-yl)-5-[[5-(4-thiomorpholin-4-ylphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2cn[nH]c2-c2ccc(N3CCSCC3)cc2)C(=O)N1c1nccs1
InChIInChI=1S/C20H18N6OS3/c21-19-26(20-22-5-8-29-20)18(27)16(30-19)11-14-12-23-24-17(14)13-1-3-15(4-2-13)25-6-9-28-10-7-25/h1-5,8,11-12,21H,6-7,9-10H2,(H,23,24)/b16-11-,21-19-
InChIKeyNSFSQSQADVOSJF-LCUCDLPVSA-N
MW454.61 g/mol
LogP4.14
Rot. Bonds4

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

(5Z)-2-imino-3-(1,3-thiazol-2-yl)-5-[[5-(4-thiomorpholin-4-ylphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 44579154) has the molecular formula C20H18N6OS3 and a molecular weight of 454.61 g/mol. Its IUPAC name is (5Z)-2-imino-3-(1,3-thiazol-2-yl)-5-[[5-(4-thiomorpholin-4-ylphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-imino-3-(1,3-thiazol-2-yl)-5-[[5-(4-thiomorpholin-4-ylphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID44579154
Molecular FormulaC20H18N6OS3
Molecular Weight454.61 g/mol
Exact Mass454.07
IUPAC Name(5Z)-2-imino-3-(1,3-thiazol-2-yl)-5-[[5-(4-thiomorpholin-4-ylphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2cn[nH]c2-c2ccc(N3CCSCC3)cc2)C(=O)N1c1nccs1
InChIInChI=1S/C20H18N6OS3/c21-19-26(20-22-5-8-29-20)18(27)16(30-19)11-14-12-23-24-17(14)13-1-3-15(4-2-13)25-6-9-28-10-7-25/h1-5,8,11-12,21H,6-7,9-10H2,(H,23,24)/b16-11-,21-19-
InChIKeyNSFSQSQADVOSJF-LCUCDLPVSA-N
XLogP4.14
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-3-(1,3-thiazol-2-yl)-5-[[5-(4-thiomorpholin-4-ylphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-imino-3-(1,3-thiazol-2-yl)-5-[[5-(4-thiomorpholin-4-ylphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one (CID 44579154) is (5Z)-2-imino-3-(1,3-thiazol-2-yl)-5-[[5-(4-thiomorpholin-4-ylphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-imino-3-(1,3-thiazol-2-yl)-5-[[5-(4-thiomorpholin-4-ylphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-imino-3-(1,3-thiazol-2-yl)-5-[[5-(4-thiomorpholin-4-ylphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C\c2cn[nH]c2-c2ccc(N3CCSCC3)cc2)C(=O)N1c1nccs1.
What is the InChIKey of (5Z)-2-imino-3-(1,3-thiazol-2-yl)-5-[[5-(4-thiomorpholin-4-ylphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is NSFSQSQADVOSJF-LCUCDLPVSA-N. The full InChI is InChI=1S/C20H18N6OS3/c21-19-26(20-22-5-8-29-20)18(27)16(30-19)11-14-12-23-24-17(14)13-1-3-15(4-2-13)25-6-9-28-10-7-25/h1-5,8,11-12,21H,6-7,9-10H2,(H,23,24)/b16-11-,21-19-.
What are the key properties of (5Z)-2-imino-3-(1,3-thiazol-2-yl)-5-[[5-(4-thiomorpholin-4-ylphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-imino-3-(1,3-thiazol-2-yl)-5-[[5-(4-thiomorpholin-4-ylphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 454.61 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-imino-3-(1,3-thiazol-2-yl)-5-[[5-(4-thiomorpholin-4-ylphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 44579154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).