[4-[(E)-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]hydrazinylidene]methyl]phenyl] hypoiodite

C26H22ClIN6O2S — CID 155332564

IUPAC[4-[(E)-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]hydrazinylidene]methyl]phenyl] hypoiodite
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N/N=C/c1ccc(OI)cc1)c1nnc(C)n1-2
InChIInChI=1S/C26H22ClIN6O2S/c1-14-15(2)37-26-23(14)24(18-6-8-19(27)9-7-18)30-21(25-33-31-16(3)34(25)26)12-22(35)32-29-13-17-4-10-20(36-28)11-5-17/h4-11,13,21H,12H2,1-3H3,(H,32,35)/b29-13+/t21-/m0/s1
InChIKeyCDQZMDKIEXPFTH-KMWLTISVSA-N
MW644.93 g/mol
LogP6.07
Rot. Bonds6

About [4-[(E)-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]hydrazinylidene]methyl]phenyl] hypoiodite

[4-[(E)-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]hydrazinylidene]methyl]phenyl] hypoiodite (PubChem CID 155332564) has the molecular formula C26H22ClIN6O2S and a molecular weight of 644.93 g/mol. Its IUPAC name is [4-[(E)-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]hydrazinylidene]methyl]phenyl] hypoiodite.

Molecular Properties

Compound Name[4-[(E)-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]hydrazinylidene]methyl]phenyl] hypoiodite
PubChem CID155332564
Molecular FormulaC26H22ClIN6O2S
Molecular Weight644.93 g/mol
Exact Mass644.03
IUPAC Name[4-[(E)-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]hydrazinylidene]methyl]phenyl] hypoiodite
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N/N=C/c1ccc(OI)cc1)c1nnc(C)n1-2
InChIInChI=1S/C26H22ClIN6O2S/c1-14-15(2)37-26-23(14)24(18-6-8-19(27)9-7-18)30-21(25-33-31-16(3)34(25)26)12-22(35)32-29-13-17-4-10-20(36-28)11-5-17/h4-11,13,21H,12H2,1-3H3,(H,32,35)/b29-13+/t21-/m0/s1
InChIKeyCDQZMDKIEXPFTH-KMWLTISVSA-N
XLogP6.07
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.93
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[(E)-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]hydrazinylidene]methyl]phenyl] hypoiodite with MolForge

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Related Compounds

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methyl-1,3-oxazol-2-yl)methylideneamino]acetamide
CID 172955428
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(Z)-1H-imidazol-2-ylmethylideneamino]acetamide
CID 137154956
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;ethane
CID 163299599
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylacetamide
CID 19704975
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;ethane
CID 154688519
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-hydroxyethyl)acetamide
CID 19704974
2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
CID 124581723
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-prop-2-ynylacetamide
CID 139036033
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-[2-[2-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 129177483
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 175886800
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(cyclobutylmethyl)acetamide
CID 131977792
1-amino-3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-[(4-methylphenyl)methylideneamino]propan-2-one
CID 158355629

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]hydrazinylidene]methyl]phenyl] hypoiodite?
The IUPAC name of [4-[(E)-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]hydrazinylidene]methyl]phenyl] hypoiodite (CID 155332564) is [4-[(E)-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]hydrazinylidene]methyl]phenyl] hypoiodite.
What is the SMILES notation for [4-[(E)-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]hydrazinylidene]methyl]phenyl] hypoiodite?
The canonical SMILES for [4-[(E)-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]hydrazinylidene]methyl]phenyl] hypoiodite is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N/N=C/c1ccc(OI)cc1)c1nnc(C)n1-2.
What is the InChIKey of [4-[(E)-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]hydrazinylidene]methyl]phenyl] hypoiodite?
The InChIKey is CDQZMDKIEXPFTH-KMWLTISVSA-N. The full InChI is InChI=1S/C26H22ClIN6O2S/c1-14-15(2)37-26-23(14)24(18-6-8-19(27)9-7-18)30-21(25-33-31-16(3)34(25)26)12-22(35)32-29-13-17-4-10-20(36-28)11-5-17/h4-11,13,21H,12H2,1-3H3,(H,32,35)/b29-13+/t21-/m0/s1.
What are the key properties of [4-[(E)-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]hydrazinylidene]methyl]phenyl] hypoiodite?
[4-[(E)-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]hydrazinylidene]methyl]phenyl] hypoiodite has a molecular weight of 644.93 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]hydrazinylidene]methyl]phenyl] hypoiodite is sourced from PubChem (CID 155332564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).