2-[[3-[7-oxo-6-phenyl-2,5-bis(sulfanylidene)-7aH-imidazo[5,1-b][1,3,4]thiadiazol-3-yl]benzoyl]amino]propanoic acid

C20H16N4O4S3 — CID 10457526

IUPAC2-[[3-[7-oxo-6-phenyl-2,5-bis(sulfanylidene)-7aH-imidazo[5,1-b][1,3,4]thiadiazol-3-yl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cccc(N2C(=S)SC3C(=O)N(c4ccccc4)C(=S)N32)c1)C(=O)O
InChIInChI=1S/C20H16N4O4S3/c1-11(18(27)28)21-15(25)12-6-5-9-14(10-12)23-20(30)31-17-16(26)22(19(29)24(17)23)13-7-3-2-4-8-13/h2-11,17H,1H3,(H,21,25)(H,27,28)
InChIKeySZTOBSLVFLWQBG-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.60
Rot. Bonds5

About 2-[[3-[7-oxo-6-phenyl-2,5-bis(sulfanylidene)-7aH-imidazo[5,1-b][1,3,4]thiadiazol-3-yl]benzoyl]amino]propanoic acid

2-[[3-[7-oxo-6-phenyl-2,5-bis(sulfanylidene)-7aH-imidazo[5,1-b][1,3,4]thiadiazol-3-yl]benzoyl]amino]propanoic acid (PubChem CID 10457526) has the molecular formula C20H16N4O4S3 and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[[3-[7-oxo-6-phenyl-2,5-bis(sulfanylidene)-7aH-imidazo[5,1-b][1,3,4]thiadiazol-3-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-[7-oxo-6-phenyl-2,5-bis(sulfanylidene)-7aH-imidazo[5,1-b][1,3,4]thiadiazol-3-yl]benzoyl]amino]propanoic acid
PubChem CID10457526
Molecular FormulaC20H16N4O4S3
Molecular Weight472.57 g/mol
Exact Mass472.03
IUPAC Name2-[[3-[7-oxo-6-phenyl-2,5-bis(sulfanylidene)-7aH-imidazo[5,1-b][1,3,4]thiadiazol-3-yl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cccc(N2C(=S)SC3C(=O)N(c4ccccc4)C(=S)N32)c1)C(=O)O
InChIInChI=1S/C20H16N4O4S3/c1-11(18(27)28)21-15(25)12-6-5-9-14(10-12)23-20(30)31-17-16(26)22(19(29)24(17)23)13-7-3-2-4-8-13/h2-11,17H,1H3,(H,21,25)(H,27,28)
InChIKeySZTOBSLVFLWQBG-UHFFFAOYSA-N
XLogP2.60
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-[7-oxo-6-phenyl-2,5-bis(sulfanylidene)-7aH-imidazo[5,1-b][1,3,4]thiadiazol-3-yl]benzoyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[4-[(7-oxo-6-phenyl-5-sulfanylidene-7aH-imidazo[1,5-b][1,4,2]dithiazol-2-ylidene)amino]benzoyl]amino]propanoic acid
CID 10457525
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
(2R)-2-[(3-pyrrol-1-ylbenzoyl)amino]propanoic acid
CID 54991443
(2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid
CID 102421825
(2R)-2-[(3-hydroxybenzoyl)amino]propanoic acid
CID 20848017
2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid
CID 119348696
2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
CID 18918591
2-[[3-(sulfamoylmethyl)benzoyl]amino]propanoic acid
CID 119225711
(2S)-2-[(3-methoxybenzoyl)amino]propanoic acid
CID 42254442
2-[[3-(methoxymethyl)benzoyl]amino]propanoic acid
CID 43170851
2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid
CID 84557002
(2R)-2-[[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]amino]propanoic acid
CID 119370008

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[7-oxo-6-phenyl-2,5-bis(sulfanylidene)-7aH-imidazo[5,1-b][1,3,4]thiadiazol-3-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-[7-oxo-6-phenyl-2,5-bis(sulfanylidene)-7aH-imidazo[5,1-b][1,3,4]thiadiazol-3-yl]benzoyl]amino]propanoic acid (CID 10457526) is 2-[[3-[7-oxo-6-phenyl-2,5-bis(sulfanylidene)-7aH-imidazo[5,1-b][1,3,4]thiadiazol-3-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-[7-oxo-6-phenyl-2,5-bis(sulfanylidene)-7aH-imidazo[5,1-b][1,3,4]thiadiazol-3-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-[7-oxo-6-phenyl-2,5-bis(sulfanylidene)-7aH-imidazo[5,1-b][1,3,4]thiadiazol-3-yl]benzoyl]amino]propanoic acid is CC(NC(=O)c1cccc(N2C(=S)SC3C(=O)N(c4ccccc4)C(=S)N32)c1)C(=O)O.
What is the InChIKey of 2-[[3-[7-oxo-6-phenyl-2,5-bis(sulfanylidene)-7aH-imidazo[5,1-b][1,3,4]thiadiazol-3-yl]benzoyl]amino]propanoic acid?
The InChIKey is SZTOBSLVFLWQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S3/c1-11(18(27)28)21-15(25)12-6-5-9-14(10-12)23-20(30)31-17-16(26)22(19(29)24(17)23)13-7-3-2-4-8-13/h2-11,17H,1H3,(H,21,25)(H,27,28).
What are the key properties of 2-[[3-[7-oxo-6-phenyl-2,5-bis(sulfanylidene)-7aH-imidazo[5,1-b][1,3,4]thiadiazol-3-yl]benzoyl]amino]propanoic acid?
2-[[3-[7-oxo-6-phenyl-2,5-bis(sulfanylidene)-7aH-imidazo[5,1-b][1,3,4]thiadiazol-3-yl]benzoyl]amino]propanoic acid has a molecular weight of 472.57 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[7-oxo-6-phenyl-2,5-bis(sulfanylidene)-7aH-imidazo[5,1-b][1,3,4]thiadiazol-3-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10457526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).