(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

C18H15N5OS — CID 19548955

IUPAC(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(C)cc1N1C(=O)/C(=C\c2ccnc3ccccc23)NC1=S
InChIInChI=1S/C18H15N5OS/c1-11-16(10-22(2)21-11)23-17(24)15(20-18(23)25)9-12-7-8-19-14-6-4-3-5-13(12)14/h3-10H,1-2H3,(H,20,25)/b15-9+
InChIKeyPZORLYXPSNGIQE-OQLLNIDSSA-N
MW349.42 g/mol
LogP2.54
Rot. Bonds2

About (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548955) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
PubChem CID19548955
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(C)cc1N1C(=O)/C(=C\c2ccnc3ccccc23)NC1=S
InChIInChI=1S/C18H15N5OS/c1-11-16(10-22(2)21-11)23-17(24)15(20-18(23)25)9-12-7-8-19-14-6-4-3-5-13(12)14/h3-10H,1-2H3,(H,20,25)/b15-9+
InChIKeyPZORLYXPSNGIQE-OQLLNIDSSA-N
XLogP2.54
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548822
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548790
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548974
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546767
3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396067
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548987
(5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548895
(5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6388755
(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one
CID 19549118
(5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548860
(5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548967
(5E)-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546813

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (CID 19548955) is (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is Cc1nn(C)cc1N1C(=O)/C(=C\c2ccnc3ccccc23)NC1=S.
What is the InChIKey of (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PZORLYXPSNGIQE-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-11-16(10-22(2)21-11)23-17(24)15(20-18(23)25)9-12-7-8-19-14-6-4-3-5-13(12)14/h3-10H,1-2H3,(H,20,25)/b15-9+.
What are the key properties of (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 349.42 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).