2-[(E)-N-[(Z)-[benzylsulfanyl-[[(Z)-C-benzylsulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbonimidoyl]disulfanyl]methylidene]amino]-C-methylcarbonimidoyl]phenol

C32H30N4O2S4 — CID 139087967

IUPAC2-[(E)-N-[(Z)-[benzylsulfanyl-[[(Z)-C-benzylsulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbonimidoyl]disulfanyl]methylidene]amino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\N=C(\SCc1ccccc1)SS/C(=N\N=C(/C)c1ccccc1O)SCc1ccccc1)c1ccccc1O
InChIInChI=1S/C32H30N4O2S4/c1-23(27-17-9-11-19-29(27)37)33-35-31(39-21-25-13-5-3-6-14-25)41-42-32(40-22-26-15-7-4-8-16-26)36-34-24(2)28-18-10-12-20-30(28)38/h3-20,37-38H,21-22H2,1-2H3/b33-23+,34-24+,35-31-,36-32-
InChIKeyKTDVYECFNJZJFP-KDPGFMKLSA-N
MW630.89 g/mol
LogP9.21
Rot. Bonds8

About 2-[(E)-N-[(Z)-[benzylsulfanyl-[[(Z)-C-benzylsulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbonimidoyl]disulfanyl]methylidene]amino]-C-methylcarbonimidoyl]phenol

2-[(E)-N-[(Z)-[benzylsulfanyl-[[(Z)-C-benzylsulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbonimidoyl]disulfanyl]methylidene]amino]-C-methylcarbonimidoyl]phenol (PubChem CID 139087967) has the molecular formula C32H30N4O2S4 and a molecular weight of 630.89 g/mol. Its IUPAC name is 2-[(E)-N-[(Z)-[benzylsulfanyl-[[(Z)-C-benzylsulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbonimidoyl]disulfanyl]methylidene]amino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name2-[(E)-N-[(Z)-[benzylsulfanyl-[[(Z)-C-benzylsulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbonimidoyl]disulfanyl]methylidene]amino]-C-methylcarbonimidoyl]phenol
PubChem CID139087967
Molecular FormulaC32H30N4O2S4
Molecular Weight630.89 g/mol
Exact Mass630.13
IUPAC Name2-[(E)-N-[(Z)-[benzylsulfanyl-[[(Z)-C-benzylsulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbonimidoyl]disulfanyl]methylidene]amino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\N=C(\SCc1ccccc1)SS/C(=N\N=C(/C)c1ccccc1O)SCc1ccccc1)c1ccccc1O
InChIInChI=1S/C32H30N4O2S4/c1-23(27-17-9-11-19-29(27)37)33-35-31(39-21-25-13-5-3-6-14-25)41-42-32(40-22-26-15-7-4-8-16-26)36-34-24(2)28-18-10-12-20-30(28)38/h3-20,37-38H,21-22H2,1-2H3/b33-23+,34-24+,35-31-,36-32-
InChIKeyKTDVYECFNJZJFP-KDPGFMKLSA-N
XLogP9.21
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.89
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[(Z)-[benzylsulfanyl-[[(Z)-C-benzylsulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbonimidoyl]disulfanyl]methylidene]amino]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 2-[(E)-N-[(Z)-[benzylsulfanyl-[[(Z)-C-benzylsulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbonimidoyl]disulfanyl]methylidene]amino]-C-methylcarbonimidoyl]phenol (CID 139087967) is 2-[(E)-N-[(Z)-[benzylsulfanyl-[[(Z)-C-benzylsulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbonimidoyl]disulfanyl]methylidene]amino]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 2-[(E)-N-[(Z)-[benzylsulfanyl-[[(Z)-C-benzylsulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbonimidoyl]disulfanyl]methylidene]amino]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 2-[(E)-N-[(Z)-[benzylsulfanyl-[[(Z)-C-benzylsulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbonimidoyl]disulfanyl]methylidene]amino]-C-methylcarbonimidoyl]phenol is C/C(=N\N=C(\SCc1ccccc1)SS/C(=N\N=C(/C)c1ccccc1O)SCc1ccccc1)c1ccccc1O.
What is the InChIKey of 2-[(E)-N-[(Z)-[benzylsulfanyl-[[(Z)-C-benzylsulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbonimidoyl]disulfanyl]methylidene]amino]-C-methylcarbonimidoyl]phenol?
The InChIKey is KTDVYECFNJZJFP-KDPGFMKLSA-N. The full InChI is InChI=1S/C32H30N4O2S4/c1-23(27-17-9-11-19-29(27)37)33-35-31(39-21-25-13-5-3-6-14-25)41-42-32(40-22-26-15-7-4-8-16-26)36-34-24(2)28-18-10-12-20-30(28)38/h3-20,37-38H,21-22H2,1-2H3/b33-23+,34-24+,35-31-,36-32-.
What are the key properties of 2-[(E)-N-[(Z)-[benzylsulfanyl-[[(Z)-C-benzylsulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbonimidoyl]disulfanyl]methylidene]amino]-C-methylcarbonimidoyl]phenol?
2-[(E)-N-[(Z)-[benzylsulfanyl-[[(Z)-C-benzylsulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbonimidoyl]disulfanyl]methylidene]amino]-C-methylcarbonimidoyl]phenol has a molecular weight of 630.89 g/mol, XLogP of 9.21, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[(Z)-[benzylsulfanyl-[[(Z)-C-benzylsulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbonimidoyl]disulfanyl]methylidene]amino]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 139087967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).