[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate

C20H18N4O8S2 — CID 23941454

IUPAC[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C20H18N4O8S2/c25-16-6-4-13(34(30,31)23-7-1-2-8-23)10-14(16)19(27)32-11-18(26)22-20-21-15-5-3-12(24(28)29)9-17(15)33-20/h3-6,9-10,25H,1-2,7-8,11H2,(H,21,22,26)
InChIKeyBTPBFMJPWORRMF-UHFFFAOYSA-N
MW506.52 g/mol
LogP2.49
Rot. Bonds7

About [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate

[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 23941454) has the molecular formula C20H18N4O8S2 and a molecular weight of 506.52 g/mol. Its IUPAC name is [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID23941454
Molecular FormulaC20H18N4O8S2
Molecular Weight506.52 g/mol
Exact Mass506.06
IUPAC Name[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C20H18N4O8S2/c25-16-6-4-13(34(30,31)23-7-1-2-8-23)10-14(16)19(27)32-11-18(26)22-20-21-15-5-3-12(24(28)29)9-17(15)33-20/h3-6,9-10,25H,1-2,7-8,11H2,(H,21,22,26)
InChIKeyBTPBFMJPWORRMF-UHFFFAOYSA-N
XLogP2.49
TPSA169.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 23740962
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2361630
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 23824530
[2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3586596
2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4112345
1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862785
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate
CID 2616621
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23906595
2-(2-methoxyphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 3272623
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3970101
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2455569
2-(4-fluorophenyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4047016

Frequently Asked Questions

What is the IUPAC name of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate (CID 23941454) is [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is BTPBFMJPWORRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O8S2/c25-16-6-4-13(34(30,31)23-7-1-2-8-23)10-14(16)19(27)32-11-18(26)22-20-21-15-5-3-12(24(28)29)9-17(15)33-20/h3-6,9-10,25H,1-2,7-8,11H2,(H,21,22,26).
What are the key properties of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 506.52 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 23941454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).