(5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

C15H13N3OS — CID 19548055

IUPAC(5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccccc1N1C(=O)/C(=C\c2ccc[nH]2)NC1=S
InChIInChI=1S/C15H13N3OS/c1-10-5-2-3-7-13(10)18-14(19)12(17-15(18)20)9-11-6-4-8-16-11/h2-9,16H,1H3,(H,17,20)/b12-9+
InChIKeyCMVDZNFWYKYPKF-FMIVXFBMSA-N
MW283.36 g/mol
LogP2.59
Rot. Bonds2

About (5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

(5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548055) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is (5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
PubChem CID19548055
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name(5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccccc1N1C(=O)/C(=C\c2ccc[nH]2)NC1=S
InChIInChI=1S/C15H13N3OS/c1-10-5-2-3-7-13(10)18-14(19)12(17-15(18)20)9-11-6-4-8-16-11/h2-9,16H,1H3,(H,17,20)/b12-9+
InChIKeyCMVDZNFWYKYPKF-FMIVXFBMSA-N
XLogP2.59
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-(2-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6446511
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548068
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510506
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 135786723
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548076
(5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 17276809
(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510528
(5E)-3-(2-methylphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510503
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19547889
(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 135786722
(5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548023
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510508

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (CID 19548055) is (5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is Cc1ccccc1N1C(=O)/C(=C\c2ccc[nH]2)NC1=S.
What is the InChIKey of (5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is CMVDZNFWYKYPKF-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-10-5-2-3-7-13(10)18-14(19)12(17-15(18)20)9-11-6-4-8-16-11/h2-9,16H,1H3,(H,17,20)/b12-9+.
What are the key properties of (5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 283.36 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).