N-(1,3-benzothiazol-2-yl)-6-[4-(dihydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C26H20N4O4S2 — CID 91006651

About N-(1,3-benzothiazol-2-yl)-6-[4-(dihydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

N-(1,3-benzothiazol-2-yl)-6-[4-(dihydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 91006651) has the molecular formula C26H20N4O4S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-6-[4-(dihydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-6-[4-(dihydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
• PubChem CID: 91006651
• Molecular Formula: C26H20N4O4S2
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.09
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-6-[4-(dihydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
• SMILES: O=C(Nc1nc2ccccc2s1)N1CCOc2ccc(-c3nc(C(O)O)c(-c4ccccc4)s3)cc21
• InChI: InChI=1S/C26H20N4O4S2/c31-24(32)21-22(15-6-2-1-3-7-15)36-23(28-21)16-10-11-19-18(14-16)30(12-13-34-19)26(33)29-25-27-17-8-4-5-9-20(17)35-25/h1-11,14,24,31-32H,12-13H2,(H,27,29,33)
• InChIKey: NKHAWPOTWMTOCT-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 107.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 N-(1,3-benzothiazol-2-yl)-6-[4-(dihydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-6-[4-(dihydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 91006651) is N-(1,3-benzothiazol-2-yl)-6-[4-(dihydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-6-[4-(dihydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-6-[4-(dihydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is O=C(Nc1nc2ccccc2s1)N1CCOc2ccc(-c3nc(C(O)O)c(-c4ccccc4)s3)cc21.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-6-[4-(dihydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The InChIKey is NKHAWPOTWMTOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4S2/c31-24(32)21-22(15-6-2-1-3-7-15)36-23(28-21)16-10-11-19-18(14-16)30(12-13-34-19)26(33)29-25-27-17-8-4-5-9-20(17)35-25/h1-11,14,24,31-32H,12-13H2,(H,27,29,33).

What are the key properties of N-(1,3-benzothiazol-2-yl)-6-[4-(dihydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

N-(1,3-benzothiazol-2-yl)-6-[4-(dihydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-6-[4-(dihydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 91006651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).