(2R)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide

C12H13N3OS2 — CID 164618858

IUPAC(2R)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2[nH]c(=S)sc2c1)[C@H]1CCCN1
InChIInChI=1S/C12H13N3OS2/c16-11(9-2-1-5-13-9)14-7-3-4-8-10(6-7)18-12(17)15-8/h3-4,6,9,13H,1-2,5H2,(H,14,16)(H,15,17)/t9-/m1/s1
InChIKeyRTLIKDMZBLAOAH-SECBINFHSA-N
MW279.39 g/mol
LogP2.65
Rot. Bonds2

About (2R)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide

(2R)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide (PubChem CID 164618858) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is (2R)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
PubChem CID164618858
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name(2R)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2[nH]c(=S)sc2c1)[C@H]1CCCN1
InChIInChI=1S/C12H13N3OS2/c16-11(9-2-1-5-13-9)14-7-3-4-8-10(6-7)18-12(17)15-8/h3-4,6,9,13H,1-2,5H2,(H,14,16)(H,15,17)/t9-/m1/s1
InChIKeyRTLIKDMZBLAOAH-SECBINFHSA-N
XLogP2.65
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide (CID 164618858) is (2R)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide is O=C(Nc1ccc2[nH]c(=S)sc2c1)[C@H]1CCCN1.
What is the InChIKey of (2R)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide?
The InChIKey is RTLIKDMZBLAOAH-SECBINFHSA-N. The full InChI is InChI=1S/C12H13N3OS2/c16-11(9-2-1-5-13-9)14-7-3-4-8-10(6-7)18-12(17)15-8/h3-4,6,9,13H,1-2,5H2,(H,14,16)(H,15,17)/t9-/m1/s1.
What are the key properties of (2R)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide?
(2R)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide has a molecular weight of 279.39 g/mol, XLogP of 2.65, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 164618858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).