N-(5-isocyano-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine

C52H46N12O7S5 — CID 158287338

About N-(5-isocyano-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine

N-(5-isocyano-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine (PubChem CID 158287338) has the molecular formula C52H46N12O7S5 and a molecular weight of 1111.35 g/mol. Its IUPAC name is N-(5-isocyano-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-(5-isocyano-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine
• PubChem CID: 158287338
• Molecular Formula: C52H46N12O7S5
• Molecular Weight: 1111.35 g/mol
• Exact Mass: 1110.22
• IUPAC Name: N-(5-isocyano-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine
• SMILES: COc1ccc(S(C)(=O)=O)cc1Nc1nc2c(ccc3c2ccn3C)s1.COc1ccc(S(N)(=O)=O)cc1Nc1nc2c(ccc3c2ccn3C)s1.[C-]#[N+]c1ccc(OC)c(Nc2nc3c(ccc4c3ncn4C)s2)c1
• InChI: InChI=1S/C18H17N3O3S2.C17H13N5OS.C17H16N4O3S2/c1-21-9-8-12-14(21)5-7-16-17(12)20-18(25-16)19-13-10-11(26(3,22)23)4-6-15(13)24-2;1-18-10-4-6-13(23-3)11(8-10)20-17-21-16-14(24-17)7-5-12-15(16)19-9-22(12)2;1-21-8-7-11-13(21)4-6-15-16(11)20-17(25-15)19-12-9-10(26(18,22)23)3-5-14(12)24-2/h4-10H,1-3H3,(H,19,20);4-9H,2-3H3,(H,20,21);3-9H,1-2H3,(H,19,20)(H2,18,22,23)
• InChIKey: GKXYOQQWHIFRBK-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 228.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.35
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-isocyano-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine?

The IUPAC name of N-(5-isocyano-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine (CID 158287338) is N-(5-isocyano-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine.

What is the SMILES notation for N-(5-isocyano-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine?

The canonical SMILES for N-(5-isocyano-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine is COc1ccc(S(C)(=O)=O)cc1Nc1nc2c(ccc3c2ccn3C)s1.COc1ccc(S(N)(=O)=O)cc1Nc1nc2c(ccc3c2ccn3C)s1.[C-]#[N+]c1ccc(OC)c(Nc2nc3c(ccc4c3ncn4C)s2)c1.

What is the InChIKey of N-(5-isocyano-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine?

The InChIKey is GKXYOQQWHIFRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2.C17H13N5OS.C17H16N4O3S2/c1-21-9-8-12-14(21)5-7-16-17(12)20-18(25-16)19-13-10-11(26(3,22)23)4-6-15(13)24-2;1-18-10-4-6-13(23-3)11(8-10)20-17-21-16-14(24-17)7-5-12-15(16)19-9-22(12)2;1-21-8-7-11-13(21)4-6-15-16(11)20-17(25-15)19-12-9-10(26(18,22)23)3-5-14(12)24-2/h4-10H,1-3H3,(H,19,20);4-9H,2-3H3,(H,20,21);3-9H,1-2H3,(H,19,20)(H2,18,22,23).

What are the key properties of N-(5-isocyano-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine?

N-(5-isocyano-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine has a molecular weight of 1111.35 g/mol, XLogP of 11.62, 11 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-isocyano-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine is sourced from PubChem (CID 158287338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).