N-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide

C20H18FN3OS3 — CID 122223575

IUPACN-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N/C(=C(/F)c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C20H18FN3OS3/c1-20(2,3)28(25)24-17(19-23-13-9-5-7-11-15(13)27-19)16(21)18-22-12-8-4-6-10-14(12)26-18/h4-11,24H,1-3H3/b17-16+
InChIKeySKBZEUOXEMPQFC-WUKNDPDISA-N
MW431.58 g/mol
LogP5.75
Rot. Bonds4

About N-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide

N-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide (PubChem CID 122223575) has the molecular formula C20H18FN3OS3 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide
PubChem CID122223575
Molecular FormulaC20H18FN3OS3
Molecular Weight431.58 g/mol
Exact Mass431.06
IUPAC NameN-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N/C(=C(/F)c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C20H18FN3OS3/c1-20(2,3)28(25)24-17(19-23-13-9-5-7-11-15(13)27-19)16(21)18-22-12-8-4-6-10-14(12)26-18/h4-11,24H,1-3H3/b17-16+
InChIKeySKBZEUOXEMPQFC-WUKNDPDISA-N
XLogP5.75
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(Z)-2-chloro-1,2-difluoroethenyl]-1,3-benzothiazole
CID 23235042
N-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
CID 102306868
N-tert-butyl-1,3-benzothiazole-2-carbothioamide
CID 141332558
1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one
CID 126704371
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane
CID 143618204
(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
CID 10331599
(4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate
CID 126196930
2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
CID 163918945
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
N-(2-methylphenyl)-1,3-benzothiazole-2-carboxamide
CID 2445261

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide (CID 122223575) is N-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N/C(=C(/F)c1nc2ccccc2s1)c1nc2ccccc2s1.
What is the InChIKey of N-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide?
The InChIKey is SKBZEUOXEMPQFC-WUKNDPDISA-N. The full InChI is InChI=1S/C20H18FN3OS3/c1-20(2,3)28(25)24-17(19-23-13-9-5-7-11-15(13)27-19)16(21)18-22-12-8-4-6-10-14(12)26-18/h4-11,24H,1-3H3/b17-16+.
What are the key properties of N-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide?
N-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide has a molecular weight of 431.58 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 122223575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).