(5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

C16H12ClN3OS — CID 17475471

IUPAC(5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2cccnc2)NC(=S)N1Cc1ccccc1Cl
InChIInChI=1S/C16H12ClN3OS/c17-13-6-2-1-5-12(13)10-20-15(21)14(19-16(20)22)8-11-4-3-7-18-9-11/h1-9H,10H2,(H,19,22)/b14-8+
InChIKeyVCVOSVDONQWCRJ-RIYZIHGNSA-N
MW329.81 g/mol
LogP2.99
Rot. Bonds3

About (5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

(5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (PubChem CID 17475471) has the molecular formula C16H12ClN3OS and a molecular weight of 329.81 g/mol. Its IUPAC name is (5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
PubChem CID17475471
Molecular FormulaC16H12ClN3OS
Molecular Weight329.81 g/mol
Exact Mass329.04
IUPAC Name(5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2cccnc2)NC(=S)N1Cc1ccccc1Cl
InChIInChI=1S/C16H12ClN3OS/c17-13-6-2-1-5-12(13)10-20-15(21)14(19-16(20)22)8-11-4-3-7-18-9-11/h1-9H,10H2,(H,19,22)/b14-8+
InChIKeyVCVOSVDONQWCRJ-RIYZIHGNSA-N
XLogP2.99
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (CID 17475471) is (5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C\c2cccnc2)NC(=S)N1Cc1ccccc1Cl.
What is the InChIKey of (5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is VCVOSVDONQWCRJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H12ClN3OS/c17-13-6-2-1-5-12(13)10-20-15(21)14(19-16(20)22)8-11-4-3-7-18-9-11/h1-9H,10H2,(H,19,22)/b14-8+.
What are the key properties of (5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
(5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 329.81 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 17475471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).