N-[6-[3-(4-aminophenyl)sulfanyl-2-oxopropyl]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide

C24H18F3N3O2S2 — CID 158956981

IUPACN-[6-[3-(4-aminophenyl)sulfanyl-2-oxopropyl]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESNc1ccc(SCC(=O)Cc2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)sc3c2)cc1
InChIInChI=1S/C24H18F3N3O2S2/c25-24(26,27)16-4-2-15(3-5-16)22(32)30-23-29-20-10-1-14(12-21(20)34-23)11-18(31)13-33-19-8-6-17(28)7-9-19/h1-10,12H,11,13,28H2,(H,29,30,32)
InChIKeyJMCZGVGKHXETOD-UHFFFAOYSA-N
MW501.56 g/mol
LogP6.05
Rot. Bonds7

About N-[6-[3-(4-aminophenyl)sulfanyl-2-oxopropyl]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide

N-[6-[3-(4-aminophenyl)sulfanyl-2-oxopropyl]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 158956981) has the molecular formula C24H18F3N3O2S2 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-[6-[3-(4-aminophenyl)sulfanyl-2-oxopropyl]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[3-(4-aminophenyl)sulfanyl-2-oxopropyl]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID158956981
Molecular FormulaC24H18F3N3O2S2
Molecular Weight501.56 g/mol
Exact Mass501.08
IUPAC NameN-[6-[3-(4-aminophenyl)sulfanyl-2-oxopropyl]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESNc1ccc(SCC(=O)Cc2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)sc3c2)cc1
InChIInChI=1S/C24H18F3N3O2S2/c25-24(26,27)16-4-2-15(3-5-16)22(32)30-23-29-20-10-1-14(12-21(20)34-23)11-18(31)13-33-19-8-6-17(28)7-9-19/h1-10,12H,11,13,28H2,(H,29,30,32)
InChIKeyJMCZGVGKHXETOD-UHFFFAOYSA-N
XLogP6.05
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 163920324
4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide
CID 4205104
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-ethylbenzamide
CID 53269145
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
4-amino-N-[6-(morpholine-4-carbonyl)-1,3-benzothiazol-2-yl]benzamide
CID 1160398
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
CID 8006451
4-morpholin-4-yl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 146405943
3,5-diamino-N-(6-amino-1,3-benzothiazol-2-yl)benzamide
CID 815525
N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide
CID 141458632
4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235419
N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 50806855
2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 166127485

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(4-aminophenyl)sulfanyl-2-oxopropyl]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[3-(4-aminophenyl)sulfanyl-2-oxopropyl]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide (CID 158956981) is N-[6-[3-(4-aminophenyl)sulfanyl-2-oxopropyl]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[3-(4-aminophenyl)sulfanyl-2-oxopropyl]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[3-(4-aminophenyl)sulfanyl-2-oxopropyl]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide is Nc1ccc(SCC(=O)Cc2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)sc3c2)cc1.
What is the InChIKey of N-[6-[3-(4-aminophenyl)sulfanyl-2-oxopropyl]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is JMCZGVGKHXETOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2S2/c25-24(26,27)16-4-2-15(3-5-16)22(32)30-23-29-20-10-1-14(12-21(20)34-23)11-18(31)13-33-19-8-6-17(28)7-9-19/h1-10,12H,11,13,28H2,(H,29,30,32).
What are the key properties of N-[6-[3-(4-aminophenyl)sulfanyl-2-oxopropyl]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide?
N-[6-[3-(4-aminophenyl)sulfanyl-2-oxopropyl]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 501.56 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(4-aminophenyl)sulfanyl-2-oxopropyl]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 158956981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).