N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

C46H38N6O7S — CID 3290741

About N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (PubChem CID 3290741) has the molecular formula C46H38N6O7S and a molecular weight of 818.91 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• PubChem CID: 3290741
• Molecular Formula: C46H38N6O7S
• Molecular Weight: 818.91 g/mol
• Exact Mass: 818.25
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• SMILES: NC(=O)NCC#Cc1ccc2c(c1)C1(C(=O)N2)C(C(=O)Nc2nc3ccccc3s2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1ccc(OCCO)cc1
• InChI: InChI=1S/C46H38N6O7S/c47-44(57)48-23-9-10-27-17-22-33-32(26-27)46(43(56)49-33)36(41(54)51-45-50-34-15-7-8-16-35(34)60-45)38-42(55)59-39(29-13-5-2-6-14-29)37(28-11-3-1-4-12-28)52(38)40(46)30-18-20-31(21-19-30)58-25-24-53/h1-8,11-22,26,36-40,53H,23-25H2,(H,49,56)(H3,47,48,57)(H,50,51,54)
• InChIKey: KPOYZYGZZDGGAE-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 185.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.91
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (CID 3290741) is N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is NC(=O)NCC#Cc1ccc2c(c1)C1(C(=O)N2)C(C(=O)Nc2nc3ccccc3s2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1ccc(OCCO)cc1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The InChIKey is KPOYZYGZZDGGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N6O7S/c47-44(57)48-23-9-10-27-17-22-33-32(26-27)46(43(56)49-33)36(41(54)51-45-50-34-15-7-8-16-35(34)60-45)38-42(55)59-39(29-13-5-2-6-14-29)37(28-11-3-1-4-12-28)52(38)40(46)30-18-20-31(21-19-30)58-25-24-53/h1-8,11-22,26,36-40,53H,23-25H2,(H,49,56)(H3,47,48,57)(H,50,51,54).

What are the key properties of N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide has a molecular weight of 818.91 g/mol, XLogP of 5.60, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is sourced from PubChem (CID 3290741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).