2-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C22H17ClN4O2S2 — CID 91479081

About 2-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 91479081) has the molecular formula C22H17ClN4O2S2 and a molecular weight of 468.99 g/mol. Its IUPAC name is 2-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 91479081
• Molecular Formula: C22H17ClN4O2S2
• Molecular Weight: 468.99 g/mol
• Exact Mass: 468.05
• IUPAC Name: 2-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cn1/c(=N/C(=O)c2cccc3c2CN(c2nc(Cl)c(C=O)s2)CC3)sc2ccccc21
• InChI: InChI=1S/C22H17ClN4O2S2/c1-26-16-7-2-3-8-17(16)30-21(26)25-20(29)14-6-4-5-13-9-10-27(11-15(13)14)22-24-19(23)18(12-28)31-22/h2-8,12H,9-11H2,1H3/b25-21-
• InChIKey: RFLZANIUKBANRY-DAFNUICNSA-N
• XLogP: 4.47
• TPSA: 67.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.99
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of 2-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 91479081) is 2-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for 2-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for 2-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cn1/c(=N/C(=O)c2cccc3c2CN(c2nc(Cl)c(C=O)s2)CC3)sc2ccccc21.

What is the InChIKey of 2-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is RFLZANIUKBANRY-DAFNUICNSA-N. The full InChI is InChI=1S/C22H17ClN4O2S2/c1-26-16-7-2-3-8-17(16)30-21(26)25-20(29)14-6-4-5-13-9-10-27(11-15(13)14)22-24-19(23)18(12-28)31-22/h2-8,12H,9-11H2,1H3/b25-21-.

What are the key properties of 2-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

2-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 468.99 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 91479081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).