2-[[4-[(7-oxo-6-phenyl-5-sulfanylidene-7aH-imidazo[1,5-b][1,4,2]dithiazol-2-ylidene)amino]benzoyl]amino]propanoic acid

C20H16N4O4S3 — CID 10457525

IUPAC2-[[4-[(7-oxo-6-phenyl-5-sulfanylidene-7aH-imidazo[1,5-b][1,4,2]dithiazol-2-ylidene)amino]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(/N=C2/SC3C(=O)N(c4ccccc4)C(=S)N3S2)cc1)C(=O)O
InChIInChI=1S/C20H16N4O4S3/c1-11(18(27)28)21-15(25)12-7-9-13(10-8-12)22-19-30-17-16(26)23(20(29)24(17)31-19)14-5-3-2-4-6-14/h2-11,17H,1H3,(H,21,25)(H,27,28)/b22-19-
InChIKeyJQHJCFNVTJLYGQ-QOCHGBHMSA-N
MW472.57 g/mol
LogP3.23
Rot. Bonds5

About 2-[[4-[(7-oxo-6-phenyl-5-sulfanylidene-7aH-imidazo[1,5-b][1,4,2]dithiazol-2-ylidene)amino]benzoyl]amino]propanoic acid

2-[[4-[(7-oxo-6-phenyl-5-sulfanylidene-7aH-imidazo[1,5-b][1,4,2]dithiazol-2-ylidene)amino]benzoyl]amino]propanoic acid (PubChem CID 10457525) has the molecular formula C20H16N4O4S3 and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[[4-[(7-oxo-6-phenyl-5-sulfanylidene-7aH-imidazo[1,5-b][1,4,2]dithiazol-2-ylidene)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[(7-oxo-6-phenyl-5-sulfanylidene-7aH-imidazo[1,5-b][1,4,2]dithiazol-2-ylidene)amino]benzoyl]amino]propanoic acid
PubChem CID10457525
Molecular FormulaC20H16N4O4S3
Molecular Weight472.57 g/mol
Exact Mass472.03
IUPAC Name2-[[4-[(7-oxo-6-phenyl-5-sulfanylidene-7aH-imidazo[1,5-b][1,4,2]dithiazol-2-ylidene)amino]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(/N=C2/SC3C(=O)N(c4ccccc4)C(=S)N3S2)cc1)C(=O)O
InChIInChI=1S/C20H16N4O4S3/c1-11(18(27)28)21-15(25)12-7-9-13(10-8-12)22-19-30-17-16(26)23(20(29)24(17)31-19)14-5-3-2-4-6-14/h2-11,17H,1H3,(H,21,25)(H,27,28)/b22-19-
InChIKeyJQHJCFNVTJLYGQ-QOCHGBHMSA-N
XLogP3.23
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[4-[(7-oxo-6-phenyl-5-sulfanylidene-7aH-imidazo[1,5-b][1,4,2]dithiazol-2-ylidene)amino]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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(7-oxo-6-phenyl-5-sulfanylidene-7aH-imidazo[1,5-b][1,4,2]dithiazol-2-ylidene)amino]benzoyl]amino]propanoic acid?
The IUPAC name of 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) is 2-[[4-[(7-oxo-6-phenyl-5-sulfanylidene-7aH-imidazo[1,5-b][1,4,2]dithiazol-2-ylidene)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-[(7-oxo-6-phenyl-5-sulfanylidene-7aH-imidazo[1,5-b][1,4,2]dithiazol-2-ylidene)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-[(7-oxo-6-phenyl-5-sulfanylidene-7aH-imidazo[1,5-b][1,4,2]dithiazol-2-ylidene)amino]benzoyl]amino]propanoic acid is CC(NC(=O)c1ccc(/N=C2/SC3C(=O)N(c4ccccc4)C(=S)N3S2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(7-oxo-6-phenyl-5-sulfanylidene-7aH-imidazo[1,5-b][1,4,2]dithiazol-2-ylidene)amino]benzoyl]amino]propanoic acid?
The InChIKey is JQHJCFNVTJLYGQ-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H16N4O4S3/c1-11(18(27)28)21-15(25)12-7-9-13(10-8-12)22-19-30-17-16(26)23(20(29)24(17)31-19)14-5-3-2-4-6-14/h2-11,17H,1H3,(H,21,25)(H,27,28)/b22-19-.
What are the key properties of 2-[[4-[(7-oxo-6-phenyl-5-sulfanylidene-7aH-imidazo[1,5-b][1,4,2]dithiazol-2-ylidene)amino]benzoyl]amino]propanoic acid?
2-[[4-[(7-oxo-6-phenyl-5-sulfanylidene-7aH-imidazo[1,5-b][1,4,2]dithiazol-2-ylidene)amino]benzoyl]amino]propanoic acid has a molecular weight of 472.57 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(7-oxo-6-phenyl-5-sulfanylidene-7aH-imidazo[1,5-b][1,4,2]dithiazol-2-ylidene)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10457525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).