tert-butyl N-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-ethynyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate

C45H43N7O7S2 — CID 118266290

About tert-butyl N-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-ethynyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-ethynyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 118266290) has the molecular formula C45H43N7O7S2 and a molecular weight of 858.01 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-ethynyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-ethynyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate
• PubChem CID: 118266290
• Molecular Formula: C45H43N7O7S2
• Molecular Weight: 858.01 g/mol
• Exact Mass: 857.27
• IUPAC Name: tert-butyl N-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-ethynyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate
• SMILES: C#Cc1ccc(-c2cccc3sc(NC(=O)OC(C)(C)C)nc23)c(-c2nnnn2Cc2ccc(OC)cc2)c1S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
• InChI: InChI=1S/C45H43N7O7S2/c1-8-32-18-25-36(37-10-9-11-38-40(37)46-43(60-38)47-44(53)59-45(2,3)4)39(42-48-49-50-52(42)28-31-16-23-35(58-7)24-17-31)41(32)61(54,55)51(26-29-12-19-33(56-5)20-13-29)27-30-14-21-34(57-6)22-15-30/h1,9-25H,26-28H2,2-7H3,(H,46,47,53)
• InChIKey: SSLGODIPRWRIDS-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 159.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.01
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-ethynyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-ethynyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate (CID 118266290) is tert-butyl N-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-ethynyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-ethynyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-ethynyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate is C#Cc1ccc(-c2cccc3sc(NC(=O)OC(C)(C)C)nc23)c(-c2nnnn2Cc2ccc(OC)cc2)c1S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.

What is the InChIKey of tert-butyl N-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-ethynyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate?

The InChIKey is SSLGODIPRWRIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N7O7S2/c1-8-32-18-25-36(37-10-9-11-38-40(37)46-43(60-38)47-44(53)59-45(2,3)4)39(42-48-49-50-52(42)28-31-16-23-35(58-7)24-17-31)41(32)61(54,55)51(26-29-12-19-33(56-5)20-13-29)27-30-14-21-34(57-6)22-15-30/h1,9-25H,26-28H2,2-7H3,(H,46,47,53).

What are the key properties of tert-butyl N-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-ethynyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate?

tert-butyl N-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-ethynyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 858.01 g/mol, XLogP of 8.41, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-ethynyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 118266290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).