5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

C21H13N3O2S2 — CID 3828652

IUPAC5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(=Cc2ccc(-c3nc4ccccc4s3)o2)NC(=S)N1c1ccccc1
InChIInChI=1S/C21H13N3O2S2/c25-20-16(23-21(27)24(20)13-6-2-1-3-7-13)12-14-10-11-17(26-14)19-22-15-8-4-5-9-18(15)28-19/h1-12H,(H,23,27)
InChIKeyPTJMXXHVSXQZHT-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.82
Rot. Bonds3

About 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 3828652) has the molecular formula C21H13N3O2S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID3828652
Molecular FormulaC21H13N3O2S2
Molecular Weight403.49 g/mol
Exact Mass403.04
IUPAC Name5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(=Cc2ccc(-c3nc4ccccc4s3)o2)NC(=S)N1c1ccccc1
InChIInChI=1S/C21H13N3O2S2/c25-20-16(23-21(27)24(20)13-6-2-1-3-7-13)12-14-10-11-17(26-14)19-22-15-8-4-5-9-18(15)28-19/h1-12H,(H,23,27)
InChIKeyPTJMXXHVSXQZHT-UHFFFAOYSA-N
XLogP4.82
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.82
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

N-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 715680
4-[(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2012947
3-[(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2030972
2-[(5Z)-5-{[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanedioic acid
CID 5952293
2-(Furan-2-yl)-1,3-benzothiazole
CID 233991
N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 654435
(E)-3-(5-Benzothiazol-2-yl-furan-2-yl)-2-cyano-acrylamide
CID 940742
(E)-3-(5-Benzothiazol-2-yl-furan-2-yl)-2-cyano-N-methyl-acrylamide
CID 946504
N-{[(6-fluoro-1,3-benzothiazol-2-yl)amino]carbonothioyl}-2-furamide
CID 953520
N-(2-furylmethyl)-N'-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 972621
4-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2012945
3-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2030970

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 3828652) is 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is O=C1C(=Cc2ccc(-c3nc4ccccc4s3)o2)NC(=S)N1c1ccccc1.
What is the InChIKey of 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PTJMXXHVSXQZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2S2/c25-20-16(23-21(27)24(20)13-6-2-1-3-7-13)12-14-10-11-17(26-14)19-22-15-8-4-5-9-18(15)28-19/h1-12H,(H,23,27).
What are the key properties of 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 403.49 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3828652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).