4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide

C40H35F3N8O5S2 — CID 118257271

IUPAC4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide
SMILES[H]/N=C(\N)c1nc2c(-c3ccc(C(F)(F)F)c(S(=O)(=O)N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3-c3nnn(Cc4ccc(OC)cc4)n3)cccc2s1
InChIInChI=1S/C40H35F3N8O5S2/c1-54-27-13-7-24(8-14-27)21-50(22-25-9-15-28(55-2)16-10-25)58(52,53)36-32(40(41,42)43)20-19-30(31-5-4-6-33-35(31)46-39(57-33)37(44)45)34(36)38-47-49-51(48-38)23-26-11-17-29(56-3)18-12-26/h4-20H,21-23H2,1-3H3,(H3,44,45)
InChIKeyTUTSTEZGCLRYAI-UHFFFAOYSA-N
MW828.90 g/mol
LogP7.38
Rot. Bonds14

About 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide

4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide (PubChem CID 118257271) has the molecular formula C40H35F3N8O5S2 and a molecular weight of 828.90 g/mol. Its IUPAC name is 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide.

Molecular Properties

Compound Name4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide
PubChem CID118257271
Molecular FormulaC40H35F3N8O5S2
Molecular Weight828.90 g/mol
Exact Mass828.21
IUPAC Name4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide
SMILES[H]/N=C(\N)c1nc2c(-c3ccc(C(F)(F)F)c(S(=O)(=O)N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3-c3nnn(Cc4ccc(OC)cc4)n3)cccc2s1
InChIInChI=1S/C40H35F3N8O5S2/c1-54-27-13-7-24(8-14-27)21-50(22-25-9-15-28(55-2)16-10-25)58(52,53)36-32(40(41,42)43)20-19-30(31-5-4-6-33-35(31)46-39(57-33)37(44)45)34(36)38-47-49-51(48-38)23-26-11-17-29(56-3)18-12-26/h4-20H,21-23H2,1-3H3,(H3,44,45)
InChIKeyTUTSTEZGCLRYAI-UHFFFAOYSA-N
XLogP7.38
TPSA171.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.90
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide?
The IUPAC name of 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide (CID 118257271) is 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide.
What is the SMILES notation for 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide?
The canonical SMILES for 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide is [H]/N=C(\N)c1nc2c(-c3ccc(C(F)(F)F)c(S(=O)(=O)N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3-c3nnn(Cc4ccc(OC)cc4)n3)cccc2s1.
What is the InChIKey of 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide?
The InChIKey is TUTSTEZGCLRYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F3N8O5S2/c1-54-27-13-7-24(8-14-27)21-50(22-25-9-15-28(55-2)16-10-25)58(52,53)36-32(40(41,42)43)20-19-30(31-5-4-6-33-35(31)46-39(57-33)37(44)45)34(36)38-47-49-51(48-38)23-26-11-17-29(56-3)18-12-26/h4-20H,21-23H2,1-3H3,(H3,44,45).
What are the key properties of 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide?
4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide has a molecular weight of 828.90 g/mol, XLogP of 7.38, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide is sourced from PubChem (CID 118257271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).