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

C25H25N7O3S3 — CID 10578927

IUPAC2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCN(CC(=O)Nc1nnc(S(N)(=O)=O)s1)/C(N)=N/SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25N7O3S3/c1-32(17-21(33)28-23-29-30-24(36-23)38(27,34)35)22(26)31-37-25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3,(H2,26,31)(H2,27,34,35)(H,28,29,33)
InChIKeyCKYXMCIPVBNIOT-UHFFFAOYSA-N
MW567.72 g/mol
LogP3.01
Rot. Bonds9

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

2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 10578927) has the molecular formula C25H25N7O3S3 and a molecular weight of 567.72 g/mol. Its IUPAC name is 2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID10578927
Molecular FormulaC25H25N7O3S3
Molecular Weight567.72 g/mol
Exact Mass567.12
IUPAC Name2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCN(CC(=O)Nc1nnc(S(N)(=O)=O)s1)/C(N)=N/SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25N7O3S3/c1-32(17-21(33)28-23-29-30-24(36-23)38(27,34)35)22(26)31-37-25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3,(H2,26,31)(H2,27,34,35)(H,28,29,33)
InChIKeyCKYXMCIPVBNIOT-UHFFFAOYSA-N
XLogP3.01
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.72
LogP ≤ 53.01
H-Bond Donors ≤ 53
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': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', '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 2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide (CID 10578927) is 2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide is CN(CC(=O)Nc1nnc(S(N)(=O)=O)s1)/C(N)=N/SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is CKYXMCIPVBNIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S3/c1-32(17-21(33)28-23-29-30-24(36-23)38(27,34)35)22(26)31-37-25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3,(H2,26,31)(H2,27,34,35)(H,28,29,33).
What are the key properties of 2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 567.72 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 10578927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).