2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropylcarbamic acid

C42H42N8O9S3 — CID 135149834

About 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropylcarbamic acid

2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropylcarbamic acid (PubChem CID 135149834) has the molecular formula C42H42N8O9S3 and a molecular weight of 899.05 g/mol. Its IUPAC name is 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropylcarbamic acid.

Molecular Properties

• Compound Name: 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropylcarbamic acid
• PubChem CID: 135149834
• Molecular Formula: C42H42N8O9S3
• Molecular Weight: 899.05 g/mol
• Exact Mass: 898.22
• IUPAC Name: 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropylcarbamic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)C(C)CNC(=O)O)ccc(-c3cccc4sc(N)nc34)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H42N8O9S3/c1-26(22-44-42(51)52)61(53,54)36-21-20-33(34-6-5-7-35-38(34)45-41(43)60-35)37(40-46-47-48-50(40)25-29-12-18-32(59-4)19-13-29)39(36)62(55,56)49(23-27-8-14-30(57-2)15-9-27)24-28-10-16-31(58-3)17-11-28/h5-21,26,44H,22-25H2,1-4H3,(H2,43,45)(H,51,52)
• InChIKey: OEKCOGHHKKQKSN-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 231.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.05
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropylcarbamic acid?

The IUPAC name of 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropylcarbamic acid (CID 135149834) is 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropylcarbamic acid.

What is the SMILES notation for 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropylcarbamic acid?

The canonical SMILES for 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropylcarbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)C(C)CNC(=O)O)ccc(-c3cccc4sc(N)nc34)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropylcarbamic acid?

The InChIKey is OEKCOGHHKKQKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N8O9S3/c1-26(22-44-42(51)52)61(53,54)36-21-20-33(34-6-5-7-35-38(34)45-41(43)60-35)37(40-46-47-48-50(40)25-29-12-18-32(59-4)19-13-29)39(36)62(55,56)49(23-27-8-14-30(57-2)15-9-27)24-28-10-16-31(58-3)17-11-28/h5-21,26,44H,22-25H2,1-4H3,(H2,43,45)(H,51,52).

What are the key properties of 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropylcarbamic acid?

2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropylcarbamic acid has a molecular weight of 899.05 g/mol, XLogP of 6.09, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropylcarbamic acid is sourced from PubChem (CID 135149834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).