2-[2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)-sulfinatoamino]-3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazole

C29H36N5O5S2- — CID 57137044

About 2-[2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)-sulfinatoamino]-3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazole

2-[2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)-sulfinatoamino]-3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazole (PubChem CID 57137044) has the molecular formula C29H36N5O5S2- and a molecular weight of 598.77 g/mol. Its IUPAC name is 2-[2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)-sulfinatoamino]-3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)-sulfinatoamino]-3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazole
• PubChem CID: 57137044
• Molecular Formula: C29H36N5O5S2-
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.22
• IUPAC Name: 2-[2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)-sulfinatoamino]-3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazole
• SMILES: CCOC(=O)CN1CCN(C(=O)C(Cc2nc3ccccc3s2)N(c2cccc3c2NCC(C)(C)C3)S(=O)[O-])CC1
• InChI: InChI=1S/C29H37N5O5S2/c1-4-39-26(35)18-32-12-14-33(15-13-32)28(36)23(16-25-31-21-9-5-6-11-24(21)40-25)34(41(37)38)22-10-7-8-20-17-29(2,3)19-30-27(20)22/h5-11,23,30H,4,12-19H2,1-3H3,(H,37,38)/p-1
• InChIKey: JFRFJGYTUSCQMN-UHFFFAOYSA-M
• XLogP: 3.21
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)-sulfinatoamino]-3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazole?

The IUPAC name of 2-[2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)-sulfinatoamino]-3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazole (CID 57137044) is 2-[2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)-sulfinatoamino]-3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)-sulfinatoamino]-3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazole?

The canonical SMILES for 2-[2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)-sulfinatoamino]-3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazole is CCOC(=O)CN1CCN(C(=O)C(Cc2nc3ccccc3s2)N(c2cccc3c2NCC(C)(C)C3)S(=O)[O-])CC1.

What is the InChIKey of 2-[2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)-sulfinatoamino]-3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazole?

The InChIKey is JFRFJGYTUSCQMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H37N5O5S2/c1-4-39-26(35)18-32-12-14-33(15-13-32)28(36)23(16-25-31-21-9-5-6-11-24(21)40-25)34(41(37)38)22-10-7-8-20-17-29(2,3)19-30-27(20)22/h5-11,23,30H,4,12-19H2,1-3H3,(H,37,38)/p-1.

What are the key properties of 2-[2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)-sulfinatoamino]-3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazole?

2-[2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)-sulfinatoamino]-3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazole has a molecular weight of 598.77 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)-sulfinatoamino]-3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazole is sourced from PubChem (CID 57137044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).