2-methoxyethyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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

C55H52N4O10S — CID 3968107

IUPAC2-methoxyethyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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
SMILESCOCCOC(=O)N1C(=O)C2(c3cc(C#CC4(O)CCCCCC4)ccc31)C(C(=O)Nc1nc3ccccc3s1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccccc1OCCO
InChIInChI=1S/C55H52N4O10S/c1-66-32-33-68-53(64)58-41-25-24-35(26-29-54(65)27-14-2-3-15-28-54)34-39(41)55(51(58)63)44(49(61)57-52-56-40-21-11-13-23-43(40)70-52)46-50(62)69-47(37-18-8-5-9-19-37)45(36-16-6-4-7-17-36)59(46)48(55)38-20-10-12-22-42(38)67-31-30-60/h4-13,16-25,34,44-48,60,65H,2-3,14-15,27-28,30-33H2,1H3,(H,56,57,61)
InChIKeyGONWFPWVYCRBRM-UHFFFAOYSA-N
MW961.11 g/mol
LogP8.19
Rot. Bonds11

About 2-methoxyethyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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

2-methoxyethyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 3968107) has the molecular formula C55H52N4O10S and a molecular weight of 961.11 g/mol. Its IUPAC name is 2-methoxyethyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 Name2-methoxyethyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 CID3968107
Molecular FormulaC55H52N4O10S
Molecular Weight961.11 g/mol
Exact Mass960.34
IUPAC Name2-methoxyethyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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
SMILESCOCCOC(=O)N1C(=O)C2(c3cc(C#CC4(O)CCCCCC4)ccc31)C(C(=O)Nc1nc3ccccc3s1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccccc1OCCO
InChIInChI=1S/C55H52N4O10S/c1-66-32-33-68-53(64)58-41-25-24-35(26-29-54(65)27-14-2-3-15-28-54)34-39(41)55(51(58)63)44(49(61)57-52-56-40-21-11-13-23-43(40)70-52)46-50(62)69-47(37-18-8-5-9-19-37)45(36-16-6-4-7-17-36)59(46)48(55)38-20-10-12-22-42(38)67-31-30-60/h4-13,16-25,34,44-48,60,65H,2-3,14-15,27-28,30-33H2,1H3,(H,56,57,61)
InChIKeyGONWFPWVYCRBRM-UHFFFAOYSA-N
XLogP8.19
TPSA177.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.11
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 2-methoxyethyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 3968107) is 2-methoxyethyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 2-methoxyethyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 2-methoxyethyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 COCCOC(=O)N1C(=O)C2(c3cc(C#CC4(O)CCCCCC4)ccc31)C(C(=O)Nc1nc3ccccc3s1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccccc1OCCO.
What is the InChIKey of 2-methoxyethyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 GONWFPWVYCRBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52N4O10S/c1-66-32-33-68-53(64)58-41-25-24-35(26-29-54(65)27-14-2-3-15-28-54)34-39(41)55(51(58)63)44(49(61)57-52-56-40-21-11-13-23-43(40)70-52)46-50(62)69-47(37-18-8-5-9-19-37)45(36-16-6-4-7-17-36)59(46)48(55)38-20-10-12-22-42(38)67-31-30-60/h4-13,16-25,34,44-48,60,65H,2-3,14-15,27-28,30-33H2,1H3,(H,56,57,61).
What are the key properties of 2-methoxyethyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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?
2-methoxyethyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 961.11 g/mol, XLogP of 8.19, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(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 3968107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).