2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfanylethanol;2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfonylethanol;N-(6-iodo-7-methoxyquinazolin-4-yl)-2,3-dihydro-1,3-benzothiazol-5-amine

C52H45IN12O7S5 — CID 159756416

About 2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfanylethanol;2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfonylethanol;N-(6-iodo-7-methoxyquinazolin-4-yl)-2,3-dihydro-1,3-benzothiazol-5-amine

2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfanylethanol;2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfonylethanol;N-(6-iodo-7-methoxyquinazolin-4-yl)-2,3-dihydro-1,3-benzothiazol-5-amine (PubChem CID 159756416) has the molecular formula C52H45IN12O7S5 and a molecular weight of 1237.25 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfanylethanol;2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfonylethanol;N-(6-iodo-7-methoxyquinazolin-4-yl)-2,3-dihydro-1,3-benzothiazol-5-amine.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfanylethanol;2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfonylethanol;N-(6-iodo-7-methoxyquinazolin-4-yl)-2,3-dihydro-1,3-benzothiazol-5-amine
• PubChem CID: 159756416
• Molecular Formula: C52H45IN12O7S5
• Molecular Weight: 1237.25 g/mol
• Exact Mass: 1236.12
• IUPAC Name: 2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfanylethanol;2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfonylethanol;N-(6-iodo-7-methoxyquinazolin-4-yl)-2,3-dihydro-1,3-benzothiazol-5-amine
• SMILES: COc1cc2ncnc(Nc3ccc4c(c3)NCS4)c2cc1I.COc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)CCO.COc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1SCCO
• InChI: InChI=1S/C18H16N4O4S2.C18H16N4O2S2.C16H13IN4OS/c1-26-15-8-13-12(7-17(15)28(24,25)5-4-23)18(20-9-19-13)22-11-2-3-16-14(6-11)21-10-27-16;1-24-15-8-13-12(7-17(15)25-5-4-23)18(20-9-19-13)22-11-2-3-16-14(6-11)21-10-26-16;1-22-14-6-12-10(5-11(14)17)16(19-7-18-12)21-9-2-3-15-13(4-9)20-8-23-15/h2-3,6-10,23H,4-5H2,1H3,(H,19,20,22);2-3,6-10,23H,4-5H2,1H3,(H,19,20,22);2-7,20H,8H2,1H3,(H,18,19,21)
• InChIKey: NEHXSARLIQZYFK-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 253.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1237.25
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfanylethanol;2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfonylethanol;N-(6-iodo-7-methoxyquinazolin-4-yl)-2,3-dihydro-1,3-benzothiazol-5-amine?

The IUPAC name of 2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfanylethanol;2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfonylethanol;N-(6-iodo-7-methoxyquinazolin-4-yl)-2,3-dihydro-1,3-benzothiazol-5-amine (CID 159756416) is 2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfanylethanol;2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfonylethanol;N-(6-iodo-7-methoxyquinazolin-4-yl)-2,3-dihydro-1,3-benzothiazol-5-amine.

What is the SMILES notation for 2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfanylethanol;2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfonylethanol;N-(6-iodo-7-methoxyquinazolin-4-yl)-2,3-dihydro-1,3-benzothiazol-5-amine?

The canonical SMILES for 2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfanylethanol;2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfonylethanol;N-(6-iodo-7-methoxyquinazolin-4-yl)-2,3-dihydro-1,3-benzothiazol-5-amine is COc1cc2ncnc(Nc3ccc4c(c3)NCS4)c2cc1I.COc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)CCO.COc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1SCCO.

What is the InChIKey of 2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfanylethanol;2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfonylethanol;N-(6-iodo-7-methoxyquinazolin-4-yl)-2,3-dihydro-1,3-benzothiazol-5-amine?

The InChIKey is NEHXSARLIQZYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S2.C18H16N4O2S2.C16H13IN4OS/c1-26-15-8-13-12(7-17(15)28(24,25)5-4-23)18(20-9-19-13)22-11-2-3-16-14(6-11)21-10-27-16;1-24-15-8-13-12(7-17(15)25-5-4-23)18(20-9-19-13)22-11-2-3-16-14(6-11)21-10-26-16;1-22-14-6-12-10(5-11(14)17)16(19-7-18-12)21-9-2-3-15-13(4-9)20-8-23-15/h2-3,6-10,23H,4-5H2,1H3,(H,19,20,22);2-3,6-10,23H,4-5H2,1H3,(H,19,20,22);2-7,20H,8H2,1H3,(H,18,19,21).

What are the key properties of 2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfanylethanol;2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfonylethanol;N-(6-iodo-7-methoxyquinazolin-4-yl)-2,3-dihydro-1,3-benzothiazol-5-amine?

2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfanylethanol;2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfonylethanol;N-(6-iodo-7-methoxyquinazolin-4-yl)-2,3-dihydro-1,3-benzothiazol-5-amine has a molecular weight of 1237.25 g/mol, XLogP of 11.30, 15 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfanylethanol;2-[4-(1,3-benzothiazol-5-ylamino)-7-methoxyquinazolin-6-yl]sulfonylethanol;N-(6-iodo-7-methoxyquinazolin-4-yl)-2,3-dihydro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 159756416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).