[N'-(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)carbamimidoyl] 3-[2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propanimidothioate

C26H24Br2N6O4S3 — CID 145164832

IUPAC[N'-(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)carbamimidoyl] 3-[2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propanimidothioate
SMILES[H]/N=C(/CCSCCc1nnc(NC(=O)C2Cc3cc(Br)ccc3O2)s1)S/C(N)=N/C(=O)C1Cc2cc(Br)ccc2O1
InChIInChI=1S/C26H24Br2N6O4S3/c27-15-1-3-17-13(9-15)11-19(37-17)23(35)31-25(30)40-21(29)5-7-39-8-6-22-33-34-26(41-22)32-24(36)20-12-14-10-16(28)2-4-18(14)38-20/h1-4,9-10,19-20,29H,5-8,11-12H2,(H2,30,31,35)(H,32,34,36)/b29-21-
InChIKeyCATFDDLZFFAHSV-ANYBSYGZSA-N
MW740.52 g/mol
LogP5.23
Rot. Bonds9

About [N'-(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)carbamimidoyl] 3-[2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propanimidothioate

[N'-(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)carbamimidoyl] 3-[2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propanimidothioate (PubChem CID 145164832) has the molecular formula C26H24Br2N6O4S3 and a molecular weight of 740.52 g/mol. Its IUPAC name is [N'-(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)carbamimidoyl] 3-[2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propanimidothioate.

Molecular Properties

Compound Name[N'-(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)carbamimidoyl] 3-[2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propanimidothioate
PubChem CID145164832
Molecular FormulaC26H24Br2N6O4S3
Molecular Weight740.52 g/mol
Exact Mass737.94
IUPAC Name[N'-(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)carbamimidoyl] 3-[2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propanimidothioate
SMILES[H]/N=C(/CCSCCc1nnc(NC(=O)C2Cc3cc(Br)ccc3O2)s1)S/C(N)=N/C(=O)C1Cc2cc(Br)ccc2O1
InChIInChI=1S/C26H24Br2N6O4S3/c27-15-1-3-17-13(9-15)11-19(37-17)23(35)31-25(30)40-21(29)5-7-39-8-6-22-33-34-26(41-22)32-24(36)20-12-14-10-16(28)2-4-18(14)38-20/h1-4,9-10,19-20,29H,5-8,11-12H2,(H2,30,31,35)(H,32,34,36)/b29-21-
InChIKeyCATFDDLZFFAHSV-ANYBSYGZSA-N
XLogP5.23
TPSA152.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.52
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N'-(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)carbamimidoyl] 3-[2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propanimidothioate?
The IUPAC name of [N'-(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)carbamimidoyl] 3-[2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propanimidothioate (CID 145164832) is [N'-(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)carbamimidoyl] 3-[2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propanimidothioate.
What is the SMILES notation for [N'-(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)carbamimidoyl] 3-[2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propanimidothioate?
The canonical SMILES for [N'-(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)carbamimidoyl] 3-[2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propanimidothioate is [H]/N=C(/CCSCCc1nnc(NC(=O)C2Cc3cc(Br)ccc3O2)s1)S/C(N)=N/C(=O)C1Cc2cc(Br)ccc2O1.
What is the InChIKey of [N'-(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)carbamimidoyl] 3-[2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propanimidothioate?
The InChIKey is CATFDDLZFFAHSV-ANYBSYGZSA-N. The full InChI is InChI=1S/C26H24Br2N6O4S3/c27-15-1-3-17-13(9-15)11-19(37-17)23(35)31-25(30)40-21(29)5-7-39-8-6-22-33-34-26(41-22)32-24(36)20-12-14-10-16(28)2-4-18(14)38-20/h1-4,9-10,19-20,29H,5-8,11-12H2,(H2,30,31,35)(H,32,34,36)/b29-21-.
What are the key properties of [N'-(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)carbamimidoyl] 3-[2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propanimidothioate?
[N'-(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)carbamimidoyl] 3-[2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propanimidothioate has a molecular weight of 740.52 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)carbamimidoyl] 3-[2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propanimidothioate is sourced from PubChem (CID 145164832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).