(2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone

C18H21N3OS2 — CID 99621725

About (2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone

(2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone (PubChem CID 99621725) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is (2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
• PubChem CID: 99621725
• Molecular Formula: C18H21N3OS2
• Molecular Weight: 359.52 g/mol
• Exact Mass: 359.11
• IUPAC Name: (2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
• SMILES: O=C(c1ccc[nH]c1=S)N1CCC[C@@H](c2nc3c(s2)CCCC3)C1
• InChI: InChI=1S/C18H21N3OS2/c22-18(13-6-3-9-19-16(13)23)21-10-4-5-12(11-21)17-20-14-7-1-2-8-15(14)24-17/h3,6,9,12H,1-2,4-5,7-8,10-11H2,(H,19,23)/t12-/m1/s1
• InChIKey: ZIESGRFAHFBESH-GFCCVEGCSA-N
• XLogP: 4.10
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.52
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?

The IUPAC name of (2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone (CID 99621725) is (2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone.

What is the SMILES notation for (2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?

The canonical SMILES for (2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone is O=C(c1ccc[nH]c1=S)N1CCC[C@@H](c2nc3c(s2)CCCC3)C1.

What is the InChIKey of (2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?

The InChIKey is ZIESGRFAHFBESH-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N3OS2/c22-18(13-6-3-9-19-16(13)23)21-10-4-5-12(11-21)17-20-14-7-1-2-8-15(14)24-17/h3,6,9,12H,1-2,4-5,7-8,10-11H2,(H,19,23)/t12-/m1/s1.

What are the key properties of (2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?

(2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 359.52 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 99621725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).