3-[[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid

C16H16N6O3S2 — CID 16729261

IUPAC3-[[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(Cc2n[nH]c(=S)n2NC(=O)c2ccccc2)cs1
InChIInChI=1S/C16H16N6O3S2/c23-13(24)6-7-17-15-18-11(9-27-15)8-12-19-20-16(26)22(12)21-14(25)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,17,18)(H,20,26)(H,21,25)(H,23,24)
InChIKeyYGGKROFTECYMOY-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.26
Rot. Bonds8

About 3-[[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid

3-[[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 16729261) has the molecular formula C16H16N6O3S2 and a molecular weight of 404.48 g/mol. Its IUPAC name is 3-[[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID16729261
Molecular FormulaC16H16N6O3S2
Molecular Weight404.48 g/mol
Exact Mass404.07
IUPAC Name3-[[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(Cc2n[nH]c(=S)n2NC(=O)c2ccccc2)cs1
InChIInChI=1S/C16H16N6O3S2/c23-13(24)6-7-17-15-18-11(9-27-15)8-12-19-20-16(26)22(12)21-14(25)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,17,18)(H,20,26)(H,21,25)(H,23,24)
InChIKeyYGGKROFTECYMOY-UHFFFAOYSA-N
XLogP2.26
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-[(2-chloroacetyl)amino]thiazol-4-yl]methyl]-5-sulfanyl-1,2,4-triazol-4-yl]benzamide
CID 16729258
N-[3-[(2-acetamidothiazol-4-yl)methyl]-5-sulfanyl-1,2,4-triazol-4-yl]benzamide
CID 16729259
N-[4-[(4-benzamido-5-sulfanyl-1,2,4-triazol-3-yl)methyl]thiazol-2-yl]benzamide
CID 16729260
N-[3-[(2-acetamidothiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide
CID 16729267
3-(4-((4-benzamido-5-(2-methoxy-2-oxoethylthio)-4H-1,2,4-triazol-3-yl)methyl)thiazol-2-ylamino)propanoic acid
CID 16729273
2-(5-((2-acetamidothiazol-4-yl)methyl)-4-benzamido-4H-1,2,4-triazol-3-ylthio)acetohydrazide
CID 16729275
3-[4-(4-benzoylamino-5-hydrazinocarbonylmethylsulfanyl-4H-[1,2,4]triazol-3-ylmethyl)-thiazol-2-ylamino]-propionic acid
CID 16729277
N-[3-[(2-acetamidothiazol-4-yl)methyl]-5-[2-(2-acetylhydrazino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
CID 16729279
N-[4-[(4-amino-5-sulfanyl-1,2,4-triazol-3-yl)methyl]thiazol-2-yl]benzamide
CID 16729256
3-[[4-[[4-Benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiazol-2-yl]amino]propanoic acid
CID 16729269
Methyl 2-[[5-[(2-acetamidothiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16729271
3-[[4-[[5-[2-(2-Acetylhydrazino)-2-oxo-ethyl]sulfanyl-4-benzamido-1,2,4-triazol-3-yl]methyl]thiazol-2-yl]amino]propanoic acid
CID 16729281

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid (CID 16729261) is 3-[[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid is O=C(O)CCNc1nc(Cc2n[nH]c(=S)n2NC(=O)c2ccccc2)cs1.
What is the InChIKey of 3-[[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is YGGKROFTECYMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S2/c23-13(24)6-7-17-15-18-11(9-27-15)8-12-19-20-16(26)22(12)21-14(25)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,17,18)(H,20,26)(H,21,25)(H,23,24).
What are the key properties of 3-[[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid?
3-[[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 404.48 g/mol, XLogP of 2.26, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 16729261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).