2-[[[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]sulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole

C27H23F3N5O6S3- — CID 122658068

IUPAC2-[[[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]sulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole
SMILESCOCc1ccc(-c2ccc3nc(C(c4ccc(C(F)(F)F)cc4)S(=O)(=O)Cc4nnc(CNNS(=O)[O-])o4)sc3c2)cc1
InChIInChI=1S/C27H24F3N5O6S3/c1-40-14-16-2-4-17(5-3-16)19-8-11-21-22(12-19)42-26(32-21)25(18-6-9-20(10-7-18)27(28,29)30)44(38,39)15-24-34-33-23(41-24)13-31-35-43(36)37/h2-12,25,31,35H,13-15H2,1H3,(H,36,37)/p-1
InChIKeyQMSONEARJYJQEO-UHFFFAOYSA-M
MW666.70 g/mol
LogP4.60
Rot. Bonds12

About 2-[[[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]sulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole

2-[[[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]sulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole (PubChem CID 122658068) has the molecular formula C27H23F3N5O6S3- and a molecular weight of 666.70 g/mol. Its IUPAC name is 2-[[[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]sulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]sulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole
PubChem CID122658068
Molecular FormulaC27H23F3N5O6S3-
Molecular Weight666.70 g/mol
Exact Mass666.08
IUPAC Name2-[[[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]sulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole
SMILESCOCc1ccc(-c2ccc3nc(C(c4ccc(C(F)(F)F)cc4)S(=O)(=O)Cc4nnc(CNNS(=O)[O-])o4)sc3c2)cc1
InChIInChI=1S/C27H24F3N5O6S3/c1-40-14-16-2-4-17(5-3-16)19-8-11-21-22(12-19)42-26(32-21)25(18-6-9-20(10-7-18)27(28,29)30)44(38,39)15-24-34-33-23(41-24)13-31-35-43(36)37/h2-12,25,31,35H,13-15H2,1H3,(H,36,37)/p-1
InChIKeyQMSONEARJYJQEO-UHFFFAOYSA-M
XLogP4.60
TPSA159.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.70
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]sulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[[[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]sulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole (CID 122658068) is 2-[[[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]sulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]sulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[[[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]sulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole is COCc1ccc(-c2ccc3nc(C(c4ccc(C(F)(F)F)cc4)S(=O)(=O)Cc4nnc(CNNS(=O)[O-])o4)sc3c2)cc1.
What is the InChIKey of 2-[[[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]sulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole?
The InChIKey is QMSONEARJYJQEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24F3N5O6S3/c1-40-14-16-2-4-17(5-3-16)19-8-11-21-22(12-19)42-26(32-21)25(18-6-9-20(10-7-18)27(28,29)30)44(38,39)15-24-34-33-23(41-24)13-31-35-43(36)37/h2-12,25,31,35H,13-15H2,1H3,(H,36,37)/p-1.
What are the key properties of 2-[[[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]sulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole?
2-[[[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]sulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole has a molecular weight of 666.70 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]sulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 122658068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).