4-[(5-chloro-2,3-dihydroindol-1-yl)sulfanyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide

C23H17ClN4OS2 — CID 139505886

About 4-[(5-chloro-2,3-dihydroindol-1-yl)sulfanyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide

4-[(5-chloro-2,3-dihydroindol-1-yl)sulfanyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide (PubChem CID 139505886) has the molecular formula C23H17ClN4OS2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 4-[(5-chloro-2,3-dihydroindol-1-yl)sulfanyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(5-chloro-2,3-dihydroindol-1-yl)sulfanyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 139505886
• Molecular Formula: C23H17ClN4OS2
• Molecular Weight: 465.00 g/mol
• Exact Mass: 464.05
• IUPAC Name: 4-[(5-chloro-2,3-dihydroindol-1-yl)sulfanyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
• SMILES: O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(SN2CCc3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C23H17ClN4OS2/c24-17-6-9-21-16(13-17)10-12-28(21)31-18-7-4-15(5-8-18)22(29)27-23-26-20(14-30-23)19-3-1-2-11-25-19/h1-9,11,13-14H,10,12H2,(H,26,27,29)
• InChIKey: GNXBUNSTRSUWBH-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.00
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2,3-dihydroindol-1-yl)sulfanyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[(5-chloro-2,3-dihydroindol-1-yl)sulfanyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide (CID 139505886) is 4-[(5-chloro-2,3-dihydroindol-1-yl)sulfanyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 4-[(5-chloro-2,3-dihydroindol-1-yl)sulfanyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 4-[(5-chloro-2,3-dihydroindol-1-yl)sulfanyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide is O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(SN2CCc3cc(Cl)ccc32)cc1.

What is the InChIKey of 4-[(5-chloro-2,3-dihydroindol-1-yl)sulfanyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide?

The InChIKey is GNXBUNSTRSUWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4OS2/c24-17-6-9-21-16(13-17)10-12-28(21)31-18-7-4-15(5-8-18)22(29)27-23-26-20(14-30-23)19-3-1-2-11-25-19/h1-9,11,13-14H,10,12H2,(H,26,27,29).

What are the key properties of 4-[(5-chloro-2,3-dihydroindol-1-yl)sulfanyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide?

4-[(5-chloro-2,3-dihydroindol-1-yl)sulfanyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide has a molecular weight of 465.00 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-chloro-2,3-dihydroindol-1-yl)sulfanyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 139505886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).