7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid

C18H22N2O4S — CID 120524064

IUPAC7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)C12CCC(=O)N1c1ccccc1S2
InChIInChI=1S/C18H22N2O4S/c21-15-10-11-18(20(15)13-7-4-5-8-14(13)25-18)17(24)19-12-6-2-1-3-9-16(22)23/h4-5,7-8H,1-3,6,9-12H2,(H,19,24)(H,22,23)
InChIKeyJSGUTLLDPYWZQW-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.77
Rot. Bonds8

About 7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid

7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid (PubChem CID 120524064) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid
PubChem CID120524064
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)C12CCC(=O)N1c1ccccc1S2
InChIInChI=1S/C18H22N2O4S/c21-15-10-11-18(20(15)13-7-4-5-8-14(13)25-18)17(24)19-12-6-2-1-3-9-16(22)23/h4-5,7-8H,1-3,6,9-12H2,(H,19,24)(H,22,23)
InChIKeyJSGUTLLDPYWZQW-UHFFFAOYSA-N
XLogP2.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-oxo-N-propyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 42924795
(3aS)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 97185944
1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide
CID 16573763
(3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 52500967
2-[4-[[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120697861
N-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 55675350
(3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2088768
(3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 52539866
N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 112816984
N-(4-acetyl-1,3-thiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 55457240
(3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 95045757
(3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 16573724

Frequently Asked Questions

What is the IUPAC name of 7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid?
The IUPAC name of 7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid (CID 120524064) is 7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid?
The canonical SMILES for 7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid is O=C(O)CCCCCCNC(=O)C12CCC(=O)N1c1ccccc1S2.
What is the InChIKey of 7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid?
The InChIKey is JSGUTLLDPYWZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c21-15-10-11-18(20(15)13-7-4-5-8-14(13)25-18)17(24)19-12-6-2-1-3-9-16(22)23/h4-5,7-8H,1-3,6,9-12H2,(H,19,24)(H,22,23).
What are the key properties of 7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid?
7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid has a molecular weight of 362.45 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid is sourced from PubChem (CID 120524064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).