4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]benzamide

C28H29N3O5S2 — CID 4187857

About 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]benzamide

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 4187857) has the molecular formula C28H29N3O5S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 4187857
• Molecular Formula: C28H29N3O5S2
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.15
• IUPAC Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCOCCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(OC)ccc21
• InChI: InChI=1S/C28H29N3O5S2/c1-3-36-18-17-30-25-15-12-22(35-2)19-26(25)37-28(30)29-27(32)21-10-13-23(14-11-21)38(33,34)31-16-6-8-20-7-4-5-9-24(20)31/h4-5,7,9-15,19H,3,6,8,16-18H2,1-2H3/b29-28+
• InChIKey: GUINMPLHSCOWFM-ZQHSETAFSA-N
• XLogP: 4.63
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]benzamide (CID 4187857) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(OC)ccc21.

What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is GUINMPLHSCOWFM-ZQHSETAFSA-N. The full InChI is InChI=1S/C28H29N3O5S2/c1-3-36-18-17-30-25-15-12-22(35-2)19-26(25)37-28(30)29-27(32)21-10-13-23(14-11-21)38(33,34)31-16-6-8-20-7-4-5-9-24(20)31/h4-5,7,9-15,19H,3,6,8,16-18H2,1-2H3/b29-28+.

What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]benzamide?

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 551.69 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 4187857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).