(2R)-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-2-(5-oxo-2-sulfanylpyrrolidin-2-yl)propanamide;molecular hydrogen

C18H20FN3O2S2 — CID 156743736

IUPAC(2R)-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-2-(5-oxo-2-sulfanylpyrrolidin-2-yl)propanamide;molecular hydrogen
SMILESC[C@H](C(=O)Nc1nc2ccc3cc(F)ccc3c2s1)C1(S)CCC(=O)N1.[H][H].[H][H]
InChIInChI=1S/C18H16FN3O2S2.2H2/c1-9(18(25)7-6-14(23)22-18)16(24)21-17-20-13-5-2-10-8-11(19)3-4-12(10)15(13)26-17;;/h2-5,8-9,25H,6-7H2,1H3,(H,22,23)(H,20,21,24);2*1H/t9-,18?;;/m1../s1
InChIKeyZYCRSPPOESOJPL-KNEFLEGKSA-N
MW393.51 g/mol
LogP4.19
Rot. Bonds3

About (2R)-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-2-(5-oxo-2-sulfanylpyrrolidin-2-yl)propanamide;molecular hydrogen

(2R)-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-2-(5-oxo-2-sulfanylpyrrolidin-2-yl)propanamide;molecular hydrogen (PubChem CID 156743736) has the molecular formula C18H20FN3O2S2 and a molecular weight of 393.51 g/mol. Its IUPAC name is (2R)-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-2-(5-oxo-2-sulfanylpyrrolidin-2-yl)propanamide;molecular hydrogen.

Molecular Properties

Compound Name(2R)-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-2-(5-oxo-2-sulfanylpyrrolidin-2-yl)propanamide;molecular hydrogen
PubChem CID156743736
Molecular FormulaC18H20FN3O2S2
Molecular Weight393.51 g/mol
Exact Mass393.10
IUPAC Name(2R)-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-2-(5-oxo-2-sulfanylpyrrolidin-2-yl)propanamide;molecular hydrogen
SMILESC[C@H](C(=O)Nc1nc2ccc3cc(F)ccc3c2s1)C1(S)CCC(=O)N1.[H][H].[H][H]
InChIInChI=1S/C18H16FN3O2S2.2H2/c1-9(18(25)7-6-14(23)22-18)16(24)21-17-20-13-5-2-10-8-11(19)3-4-12(10)15(13)26-17;;/h2-5,8-9,25H,6-7H2,1H3,(H,22,23)(H,20,21,24);2*1H/t9-,18?;;/m1../s1
InChIKeyZYCRSPPOESOJPL-KNEFLEGKSA-N
XLogP4.19
TPSA71.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-2-(5-oxo-2-sulfanylpyrrolidin-2-yl)propanamide;molecular hydrogen?
The IUPAC name of (2R)-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-2-(5-oxo-2-sulfanylpyrrolidin-2-yl)propanamide;molecular hydrogen (CID 156743736) is (2R)-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-2-(5-oxo-2-sulfanylpyrrolidin-2-yl)propanamide;molecular hydrogen.
What is the SMILES notation for (2R)-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-2-(5-oxo-2-sulfanylpyrrolidin-2-yl)propanamide;molecular hydrogen?
The canonical SMILES for (2R)-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-2-(5-oxo-2-sulfanylpyrrolidin-2-yl)propanamide;molecular hydrogen is C[C@H](C(=O)Nc1nc2ccc3cc(F)ccc3c2s1)C1(S)CCC(=O)N1.[H][H].[H][H].
What is the InChIKey of (2R)-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-2-(5-oxo-2-sulfanylpyrrolidin-2-yl)propanamide;molecular hydrogen?
The InChIKey is ZYCRSPPOESOJPL-KNEFLEGKSA-N. The full InChI is InChI=1S/C18H16FN3O2S2.2H2/c1-9(18(25)7-6-14(23)22-18)16(24)21-17-20-13-5-2-10-8-11(19)3-4-12(10)15(13)26-17;;/h2-5,8-9,25H,6-7H2,1H3,(H,22,23)(H,20,21,24);2*1H/t9-,18?;;/m1../s1.
What are the key properties of (2R)-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-2-(5-oxo-2-sulfanylpyrrolidin-2-yl)propanamide;molecular hydrogen?
(2R)-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-2-(5-oxo-2-sulfanylpyrrolidin-2-yl)propanamide;molecular hydrogen has a molecular weight of 393.51 g/mol, XLogP of 4.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-2-(5-oxo-2-sulfanylpyrrolidin-2-yl)propanamide;molecular hydrogen is sourced from PubChem (CID 156743736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).