N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide

C26H27N7O3S3 — CID 10579153

IUPACN-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide
SMILESCN(CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)/C(N)=N/SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27N7O3S3/c1-32(18-22(34)29-24-33(2)30-25(37-24)39(28,35)36)23(27)31-38-26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,18H2,1-2H3,(H2,27,31)(H2,28,35,36)/b29-24-
InChIKeyIKOXQRVWQJVBJD-OLFWJLLRSA-N
MW581.75 g/mol
LogP2.44
Rot. Bonds8

About N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide

N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide (PubChem CID 10579153) has the molecular formula C26H27N7O3S3 and a molecular weight of 581.75 g/mol. Its IUPAC name is N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide
PubChem CID10579153
Molecular FormulaC26H27N7O3S3
Molecular Weight581.75 g/mol
Exact Mass581.13
IUPAC NameN-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide
SMILESCN(CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)/C(N)=N/SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27N7O3S3/c1-32(18-22(34)29-24-33(2)30-25(37-24)39(28,35)36)23(27)31-38-26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,18H2,1-2H3,(H2,27,31)(H2,28,35,36)/b29-24-
InChIKeyIKOXQRVWQJVBJD-OLFWJLLRSA-N
XLogP2.44
TPSA149.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.75
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide (CID 10579153) is N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide is CN(CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)/C(N)=N/SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide?
The InChIKey is IKOXQRVWQJVBJD-OLFWJLLRSA-N. The full InChI is InChI=1S/C26H27N7O3S3/c1-32(18-22(34)29-24-33(2)30-25(37-24)39(28,35)36)23(27)31-38-26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,18H2,1-2H3,(H2,27,31)(H2,28,35,36)/b29-24-.
What are the key properties of N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide?
N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide has a molecular weight of 581.75 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 10579153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).