2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

C18H16N6O5S2 — CID 18578419

IUPAC2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)s2)cc1
InChIInChI=1S/C18H16N6O5S2/c1-29-14-7-5-11(6-8-14)20-16(26)21-17-22-23-18(31-17)30-10-15(25)19-12-3-2-4-13(9-12)24(27)28/h2-9H,10H2,1H3,(H,19,25)(H2,20,21,22,26)
InChIKeyDANXCAUIQOBUFT-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.83
Rot. Bonds8

About 2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 18578419) has the molecular formula C18H16N6O5S2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
PubChem CID18578419
Molecular FormulaC18H16N6O5S2
Molecular Weight460.50 g/mol
Exact Mass460.06
IUPAC Name2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)s2)cc1
InChIInChI=1S/C18H16N6O5S2/c1-29-14-7-5-11(6-8-14)20-16(26)21-17-22-23-18(31-17)30-10-15(25)19-12-3-2-4-13(9-12)24(27)28/h2-9H,10H2,1H3,(H,19,25)(H2,20,21,22,26)
InChIKeyDANXCAUIQOBUFT-UHFFFAOYSA-N
XLogP3.83
TPSA148.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 18578419) is 2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is COc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)s2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The InChIKey is DANXCAUIQOBUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O5S2/c1-29-14-7-5-11(6-8-14)20-16(26)21-17-22-23-18(31-17)30-10-15(25)19-12-3-2-4-13(9-12)24(27)28/h2-9H,10H2,1H3,(H,19,25)(H2,20,21,22,26).
What are the key properties of 2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 460.50 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 18578419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).