(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one

C17H12N2O3S — CID 5427016

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)NC(=S)N1c1ccccc1
InChIInChI=1S/C17H12N2O3S/c20-16-13(8-11-6-7-14-15(9-11)22-10-21-14)18-17(23)19(16)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,23)/b13-8-
InChIKeySYSOPOIXPRHSOB-JYRVWZFOSA-N
MW324.36 g/mol
LogP2.68
Rot. Bonds2

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 5427016) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID5427016
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)NC(=S)N1c1ccccc1
InChIInChI=1S/C17H12N2O3S/c20-16-13(8-11-6-7-14-15(9-11)22-10-21-14)18-17(23)19(16)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,23)/b13-8-
InChIKeySYSOPOIXPRHSOB-JYRVWZFOSA-N
XLogP2.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one
CID 10980664
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2133161
(5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546504
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50874260
(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126146372
5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 1474801
[2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate
CID 6210875
(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 6209258
(5E)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1487296
5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1237674

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 5427016) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C/c2ccc3c(c2)OCO3)NC(=S)N1c1ccccc1.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is SYSOPOIXPRHSOB-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H12N2O3S/c20-16-13(8-11-6-7-14-15(9-11)22-10-21-14)18-17(23)19(16)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,23)/b13-8-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 324.36 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5427016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).