(5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H15Cl2N3OS2 — CID 8832575

IUPAC(5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2c(C)nn(Cc3ccccc3Cl)c2Cl)SC1=S
InChIInChI=1S/C17H15Cl2N3OS2/c1-3-21-16(23)14(25-17(21)24)8-12-10(2)20-22(15(12)19)9-11-6-4-5-7-13(11)18/h4-8H,3,9H2,1-2H3/b14-8+
InChIKeyAJTPEWKBEKJNKO-RIYZIHGNSA-N
MW412.37 g/mol
LogP4.77
Rot. Bonds4

About (5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 8832575) has the molecular formula C17H15Cl2N3OS2 and a molecular weight of 412.37 g/mol. Its IUPAC name is (5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID8832575
Molecular FormulaC17H15Cl2N3OS2
Molecular Weight412.37 g/mol
Exact Mass411.00
IUPAC Name(5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2c(C)nn(Cc3ccccc3Cl)c2Cl)SC1=S
InChIInChI=1S/C17H15Cl2N3OS2/c1-3-21-16(23)14(25-17(21)24)8-12-10(2)20-22(15(12)19)9-11-6-4-5-7-13(11)18/h4-8H,3,9H2,1-2H3/b14-8+
InChIKeyAJTPEWKBEKJNKO-RIYZIHGNSA-N
XLogP4.77
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 8832575) is (5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2c(C)nn(Cc3ccccc3Cl)c2Cl)SC1=S.
What is the InChIKey of (5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AJTPEWKBEKJNKO-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H15Cl2N3OS2/c1-3-21-16(23)14(25-17(21)24)8-12-10(2)20-22(15(12)19)9-11-6-4-5-7-13(11)18/h4-8H,3,9H2,1-2H3/b14-8+.
What are the key properties of (5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 412.37 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 8832575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).