2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid

C16H13N3O4S — CID 82030712

IUPAC2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid
SMILESO=C(O)C1CCCc2sc3nc(-c4ccc([N+](=O)[O-])cc4)cn3c21
InChIInChI=1S/C16H13N3O4S/c20-15(21)11-2-1-3-13-14(11)18-8-12(17-16(18)24-13)9-4-6-10(7-5-9)19(22)23/h4-8,11H,1-3H2,(H,20,21)
InChIKeyDMHITPGKJBDPLM-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.48
Rot. Bonds3

About 2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid

2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid (PubChem CID 82030712) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid
PubChem CID82030712
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid
SMILESO=C(O)C1CCCc2sc3nc(-c4ccc([N+](=O)[O-])cc4)cn3c21
InChIInChI=1S/C16H13N3O4S/c20-15(21)11-2-1-3-13-14(11)18-8-12(17-16(18)24-13)9-4-6-10(7-5-9)19(22)23/h4-8,11H,1-3H2,(H,20,21)
InChIKeyDMHITPGKJBDPLM-UHFFFAOYSA-N
XLogP3.48
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic 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-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid
CID 82030720
10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid
CID 82030728
4-[2-(4-nitrophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]morpholine
CID 66592801
2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 4173731
2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 19209390
6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 2806480
10-(4-bromophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene
CID 83085913
(2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119364879
2-(4-aminophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid
CID 117128228
6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209503
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
(E)-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6173269

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid?
The IUPAC name of 2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid (CID 82030712) is 2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid.
What is the SMILES notation for 2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid?
The canonical SMILES for 2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid is O=C(O)C1CCCc2sc3nc(-c4ccc([N+](=O)[O-])cc4)cn3c21.
What is the InChIKey of 2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid?
The InChIKey is DMHITPGKJBDPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c20-15(21)11-2-1-3-13-14(11)18-8-12(17-16(18)24-13)9-4-6-10(7-5-9)19(22)23/h4-8,11H,1-3H2,(H,20,21).
What are the key properties of 2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid?
2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid has a molecular weight of 343.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid is sourced from PubChem (CID 82030712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).