(6aS)-3-[[4-(1,3-benzothiazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C27H23N3O4S — CID 59317657

About (6aS)-3-[[4-(1,3-benzothiazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[[4-(1,3-benzothiazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 59317657) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is (6aS)-3-[[4-(1,3-benzothiazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[[4-(1,3-benzothiazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 59317657
• Molecular Formula: C27H23N3O4S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.14
• IUPAC Name: (6aS)-3-[[4-(1,3-benzothiazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCOc1ccc(-c3nc4ccccc4s3)cc1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C27H23N3O4S/c1-32-23-13-20-22(28-15-18-5-4-12-30(18)27(20)31)14-24(23)34-16-33-19-10-8-17(9-11-19)26-29-21-6-2-3-7-25(21)35-26/h2-3,6-11,13-15,18H,4-5,12,16H2,1H3/t18-/m0/s1
• InChIKey: XXAKCWMQHLYHPA-SFHVURJKSA-N
• XLogP: 5.71
• TPSA: 73.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[4-(1,3-benzothiazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[[4-(1,3-benzothiazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 59317657) is (6aS)-3-[[4-(1,3-benzothiazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[[4-(1,3-benzothiazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[[4-(1,3-benzothiazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCOc1ccc(-c3nc4ccccc4s3)cc1)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of (6aS)-3-[[4-(1,3-benzothiazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is XXAKCWMQHLYHPA-SFHVURJKSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-32-23-13-20-22(28-15-18-5-4-12-30(18)27(20)31)14-24(23)34-16-33-19-10-8-17(9-11-19)26-29-21-6-2-3-7-25(21)35-26/h2-3,6-11,13-15,18H,4-5,12,16H2,1H3/t18-/m0/s1.

What are the key properties of (6aS)-3-[[4-(1,3-benzothiazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[[4-(1,3-benzothiazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 485.57 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[[4-(1,3-benzothiazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 59317657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).