[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone

C23H20N4O3S3 — CID 27782438

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone (PubChem CID 27782438) has the molecular formula C23H20N4O3S3 and a molecular weight of 496.64 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone
• PubChem CID: 27782438
• Molecular Formula: C23H20N4O3S3
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.07
• IUPAC Name: [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone
• SMILES: Cc1csc(Sc2ccc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)cc2[N+](=O)[O-])n1
• InChI: InChI=1S/C23H20N4O3S3/c1-14-13-31-23(24-14)33-20-7-6-16(12-18(20)27(29)30)22(28)26-10-8-15(9-11-26)21-25-17-4-2-3-5-19(17)32-21/h2-7,12-13,15H,8-11H2,1H3
• InChIKey: NDRSWWVOMREXGR-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 89.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone?

The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone (CID 27782438) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone.

What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone?

The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone is Cc1csc(Sc2ccc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)cc2[N+](=O)[O-])n1.

What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone?

The InChIKey is NDRSWWVOMREXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S3/c1-14-13-31-23(24-14)33-20-7-6-16(12-18(20)27(29)30)22(28)26-10-8-15(9-11-26)21-25-17-4-2-3-5-19(17)32-21/h2-7,12-13,15H,8-11H2,1H3.

What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone?

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone has a molecular weight of 496.64 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone is sourced from PubChem (CID 27782438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).