1-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]-3-phenylurea

C25H21N5O4S2 — CID 121395596

IUPAC1-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]-3-phenylurea
SMILESO=C(NCCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O)Nc1ccccc1
InChIInChI=1S/C25H21N5O4S2/c31-22-20(15-17-11-12-21(34-17)36-24-28-18-9-4-5-10-19(18)29-24)35-25(33)30(22)14-6-13-26-23(32)27-16-7-2-1-3-8-16/h1-5,7-12,15H,6,13-14H2,(H,28,29)(H2,26,27,32)/b20-15-
InChIKeyUYZCZTCFRVEMAO-HKWRFOASSA-N
MW519.61 g/mol
LogP5.56
Rot. Bonds8

About 1-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]-3-phenylurea

1-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]-3-phenylurea (PubChem CID 121395596) has the molecular formula C25H21N5O4S2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 1-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]-3-phenylurea
PubChem CID121395596
Molecular FormulaC25H21N5O4S2
Molecular Weight519.61 g/mol
Exact Mass519.10
IUPAC Name1-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]-3-phenylurea
SMILESO=C(NCCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O)Nc1ccccc1
InChIInChI=1S/C25H21N5O4S2/c31-22-20(15-17-11-12-21(34-17)36-24-28-18-9-4-5-10-19(18)29-24)35-25(33)30(22)14-6-13-26-23(32)27-16-7-2-1-3-8-16/h1-5,7-12,15H,6,13-14H2,(H,28,29)(H2,26,27,32)/b20-15-
InChIKeyUYZCZTCFRVEMAO-HKWRFOASSA-N
XLogP5.56
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]-3-phenylurea?
The IUPAC name of 1-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]-3-phenylurea (CID 121395596) is 1-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]-3-phenylurea?
The canonical SMILES for 1-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]-3-phenylurea is O=C(NCCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O)Nc1ccccc1.
What is the InChIKey of 1-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]-3-phenylurea?
The InChIKey is UYZCZTCFRVEMAO-HKWRFOASSA-N. The full InChI is InChI=1S/C25H21N5O4S2/c31-22-20(15-17-11-12-21(34-17)36-24-28-18-9-4-5-10-19(18)29-24)35-25(33)30(22)14-6-13-26-23(32)27-16-7-2-1-3-8-16/h1-5,7-12,15H,6,13-14H2,(H,28,29)(H2,26,27,32)/b20-15-.
What are the key properties of 1-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]-3-phenylurea?
1-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]-3-phenylurea has a molecular weight of 519.61 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]-3-phenylurea is sourced from PubChem (CID 121395596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).