(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C50H39N5O10S — CID 6732481

About (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6732481) has the molecular formula C50H39N5O10S and a molecular weight of 901.95 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 6732481
• Molecular Formula: C50H39N5O10S
• Molecular Weight: 901.95 g/mol
• Exact Mass: 901.24
• IUPAC Name: (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• SMILES: O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3cccc(OCCO)c3)[C@]3(C(=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)c4ccccc43)[C@@H](C(=O)Nc3nc4ccccc4s3)[C@H]12
• InChI: InChI=1S/C50H39N5O10S/c56-26-27-63-35-17-11-16-33(28-35)44-50(36-18-7-9-20-38(36)53(47(50)59)49(60)64-29-30-22-24-34(25-23-30)55(61)62)40(45(57)52-48-51-37-19-8-10-21-39(37)66-48)42-46(58)65-43(32-14-5-2-6-15-32)41(54(42)44)31-12-3-1-4-13-31/h1-25,28,40-44,56H,26-27,29H2,(H,51,52,57)/t40-,41-,42-,43+,44+,50-/m1/s1
• InChIKey: VGXJPMBKYOKUOH-OJWWOZJMSA-N
• XLogP: 8.22
• TPSA: 190.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.95
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6732481) is (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3cccc(OCCO)c3)[C@]3(C(=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)c4ccccc43)[C@@H](C(=O)Nc3nc4ccccc4s3)[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is VGXJPMBKYOKUOH-OJWWOZJMSA-N. The full InChI is InChI=1S/C50H39N5O10S/c56-26-27-63-35-17-11-16-33(28-35)44-50(36-18-7-9-20-38(36)53(47(50)59)49(60)64-29-30-22-24-34(25-23-30)55(61)62)40(45(57)52-48-51-37-19-8-10-21-39(37)66-48)42-46(58)65-43(32-14-5-2-6-15-32)41(54(42)44)31-12-3-1-4-13-31/h1-25,28,40-44,56H,26-27,29H2,(H,51,52,57)/t40-,41-,42-,43+,44+,50-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 901.95 g/mol, XLogP of 8.22, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6732481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).