2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonate;chloromethane

C34H30Br2Cl2N8O9S4-2 — CID 136660688

About 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonate;chloromethane

2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonate;chloromethane (PubChem CID 136660688) has the molecular formula C34H30Br2Cl2N8O9S4-2 and a molecular weight of 1053.64 g/mol. Its IUPAC name is 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonate;chloromethane.

Molecular Properties

• Compound Name: 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonate;chloromethane
• PubChem CID: 136660688
• Molecular Formula: C34H30Br2Cl2N8O9S4-2
• Molecular Weight: 1053.64 g/mol
• Exact Mass: 1049.88
• IUPAC Name: 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonate;chloromethane
• SMILES: CCl.CNC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)NNC(=O)C(Nc3ccc(Cl)cc3)C(=O)N/N=C\c3cc(Br)c(O)c(Br)c3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
• InChI: InChI=1S/C33H29Br2ClN8O9S4.CH3Cl/c1-37-32(54)40-22-8-4-18(26(14-22)56(48,49)50)2-3-19-5-9-23(15-27(19)57(51,52)53)41-33(55)44-43-31(47)28(39-21-10-6-20(36)7-11-21)30(46)42-38-16-17-12-24(34)29(45)25(35)13-17;1-2/h2-16,28,39,45H,1H3,(H,42,46)(H,43,47)(H2,37,40,54)(H2,41,44,55)(H,48,49,50)(H,51,52,53);1H3/p-2/b3-2+,38-16-
• InChIKey: QBCWBIXFQYICSR-KRSDNXQTSA-L
• XLogP: 5.27
• TPSA: 265.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1053.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonate;chloromethane?

The IUPAC name of 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonate;chloromethane (CID 136660688) is 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonate;chloromethane.

What is the SMILES notation for 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonate;chloromethane?

The canonical SMILES for 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonate;chloromethane is CCl.CNC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)NNC(=O)C(Nc3ccc(Cl)cc3)C(=O)N/N=C\c3cc(Br)c(O)c(Br)c3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.

What is the InChIKey of 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonate;chloromethane?

The InChIKey is QBCWBIXFQYICSR-KRSDNXQTSA-L. The full InChI is InChI=1S/C33H29Br2ClN8O9S4.CH3Cl/c1-37-32(54)40-22-8-4-18(26(14-22)56(48,49)50)2-3-19-5-9-23(15-27(19)57(51,52)53)41-33(55)44-43-31(47)28(39-21-10-6-20(36)7-11-21)30(46)42-38-16-17-12-24(34)29(45)25(35)13-17;1-2/h2-16,28,39,45H,1H3,(H,42,46)(H,43,47)(H2,37,40,54)(H2,41,44,55)(H,48,49,50)(H,51,52,53);1H3/p-2/b3-2+,38-16-;.

What are the key properties of 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonate;chloromethane?

2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonate;chloromethane has a molecular weight of 1053.64 g/mol, XLogP of 5.27, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonate;chloromethane is sourced from PubChem (CID 136660688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).