iodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate

C19H14Cl2IN3O4S3 — CID 172940175

IUPACiodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate
SMILESC/C(=N\NC(=S)Nc1ccc(S(=O)(=O)OI)cc1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C19H14Cl2IN3O4S3/c1-10(14-9-31-18(17(14)26)11-2-7-15(20)16(21)8-11)24-25-19(30)23-12-3-5-13(6-4-12)32(27,28)29-22/h2-9,26H,1H3,(H2,23,25,30)/b24-10+
InChIKeyVIAGHYNPWVUWQI-YSURURNPSA-N
MW642.35 g/mol
LogP6.19
Rot. Bonds6

About iodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate

iodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate (PubChem CID 172940175) has the molecular formula C19H14Cl2IN3O4S3 and a molecular weight of 642.35 g/mol. Its IUPAC name is iodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate.

Molecular Properties

Compound Nameiodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate
PubChem CID172940175
Molecular FormulaC19H14Cl2IN3O4S3
Molecular Weight642.35 g/mol
Exact Mass640.86
IUPAC Nameiodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate
SMILESC/C(=N\NC(=S)Nc1ccc(S(=O)(=O)OI)cc1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C19H14Cl2IN3O4S3/c1-10(14-9-31-18(17(14)26)11-2-7-15(20)16(21)8-11)24-25-19(30)23-12-3-5-13(6-4-12)32(27,28)29-22/h2-9,26H,1H3,(H2,23,25,30)/b24-10+
InChIKeyVIAGHYNPWVUWQI-YSURURNPSA-N
XLogP6.19
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.35
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea
CID 59693252
1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea
CID 16657097
2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 58636425
2-(3,4-dichlorophenyl)-4-(C,N-dimethylcarbonimidoyl)thiophen-3-ol
CID 89325135
N-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide
CID 87656494
2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 143240535
5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide
CID 59539351
methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate
CID 59693205
4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
CID 59693185
N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 86604761
CID 159039825
CID 159039825
3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid
CID 76597778

Frequently Asked Questions

What is the IUPAC name of iodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate?
The IUPAC name of iodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate (CID 172940175) is iodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate.
What is the SMILES notation for iodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate?
The canonical SMILES for iodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate is C/C(=N\NC(=S)Nc1ccc(S(=O)(=O)OI)cc1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of iodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate?
The InChIKey is VIAGHYNPWVUWQI-YSURURNPSA-N. The full InChI is InChI=1S/C19H14Cl2IN3O4S3/c1-10(14-9-31-18(17(14)26)11-2-7-15(20)16(21)8-11)24-25-19(30)23-12-3-5-13(6-4-12)32(27,28)29-22/h2-9,26H,1H3,(H2,23,25,30)/b24-10+.
What are the key properties of iodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate?
iodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate has a molecular weight of 642.35 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate is sourced from PubChem (CID 172940175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).