3-[[2-[benzyl-(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid

C22H16Br2N4O4S — CID 164614570

IUPAC3-[[2-[benzyl-(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc2nc(N(Cc3ccccc3)C(=O)c3cc(Br)c(Br)[nH]3)sc2c1
InChIInChI=1S/C22H16Br2N4O4S/c23-14-9-16(26-20(14)24)21(32)28(11-12-4-2-1-3-5-12)22-27-15-7-6-13(8-17(15)33-22)25-18(29)10-19(30)31/h1-9,26H,10-11H2,(H,25,29)(H,30,31)
InChIKeyOBDSYVGUGDCZOQ-UHFFFAOYSA-N
MW592.27 g/mol
LogP5.41
Rot. Bonds7

About 3-[[2-[benzyl-(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid

3-[[2-[benzyl-(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid (PubChem CID 164614570) has the molecular formula C22H16Br2N4O4S and a molecular weight of 592.27 g/mol. Its IUPAC name is 3-[[2-[benzyl-(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[2-[benzyl-(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid
PubChem CID164614570
Molecular FormulaC22H16Br2N4O4S
Molecular Weight592.27 g/mol
Exact Mass589.93
IUPAC Name3-[[2-[benzyl-(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc2nc(N(Cc3ccccc3)C(=O)c3cc(Br)c(Br)[nH]3)sc2c1
InChIInChI=1S/C22H16Br2N4O4S/c23-14-9-16(26-20(14)24)21(32)28(11-12-4-2-1-3-5-12)22-27-15-7-6-13(8-17(15)33-22)25-18(29)10-19(30)31/h1-9,26H,10-11H2,(H,25,29)(H,30,31)
InChIKeyOBDSYVGUGDCZOQ-UHFFFAOYSA-N
XLogP5.41
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.27
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide
CID 41109489
N-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 41110507
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41116033
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 41110353
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 162380230
N-(1,3-benzothiazol-2-yl)-N-benzyl-3-fluorobenzamide
CID 8670777
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 18587392
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41110107
N-benzyl-4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41055287
3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 57257022
N-benzyl-2-(2,4-dimethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41110131
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[benzyl-(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[2-[benzyl-(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid (CID 164614570) is 3-[[2-[benzyl-(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[2-[benzyl-(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[2-[benzyl-(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccc2nc(N(Cc3ccccc3)C(=O)c3cc(Br)c(Br)[nH]3)sc2c1.
What is the InChIKey of 3-[[2-[benzyl-(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid?
The InChIKey is OBDSYVGUGDCZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2N4O4S/c23-14-9-16(26-20(14)24)21(32)28(11-12-4-2-1-3-5-12)22-27-15-7-6-13(8-17(15)33-22)25-18(29)10-19(30)31/h1-9,26H,10-11H2,(H,25,29)(H,30,31).
What are the key properties of 3-[[2-[benzyl-(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid?
3-[[2-[benzyl-(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid has a molecular weight of 592.27 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[benzyl-(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 164614570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).