2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide

C25H16ClF3N4O2S4 — CID 17386379

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1cc(C(F)(F)F)cc(NC(=O)CSc2nc3ccccc3s2)c1Cl
InChIInChI=1S/C25H16ClF3N4O2S4/c26-22-16(30-20(34)11-36-23-32-14-5-1-3-7-18(14)38-23)9-13(25(27,28)29)10-17(22)31-21(35)12-37-24-33-15-6-2-4-8-19(15)39-24/h1-10H,11-12H2,(H,30,34)(H,31,35)
InChIKeyKUFFXWHBWBJCGP-UHFFFAOYSA-N
MW625.14 g/mol
LogP8.04
Rot. Bonds8

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 17386379) has the molecular formula C25H16ClF3N4O2S4 and a molecular weight of 625.14 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide
PubChem CID17386379
Molecular FormulaC25H16ClF3N4O2S4
Molecular Weight625.14 g/mol
Exact Mass623.98
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1cc(C(F)(F)F)cc(NC(=O)CSc2nc3ccccc3s2)c1Cl
InChIInChI=1S/C25H16ClF3N4O2S4/c26-22-16(30-20(34)11-36-23-32-14-5-1-3-7-18(14)38-23)9-13(25(27,28)29)10-17(22)31-21(35)12-37-24-33-15-6-2-4-8-19(15)39-24/h1-10H,11-12H2,(H,30,34)(H,31,35)
InChIKeyKUFFXWHBWBJCGP-UHFFFAOYSA-N
XLogP8.04
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.14
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 4177656
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 4045804
N-(2-ethylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 1301484
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dichlorophenyl)acetamide
CID 1371097
N-[2-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 3877586
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide
CID 4224169
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550492
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 742353
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 3850892
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 4041341
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 4912372

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide (CID 17386379) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2ccccc2s1)Nc1cc(C(F)(F)F)cc(NC(=O)CSc2nc3ccccc3s2)c1Cl.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KUFFXWHBWBJCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4O2S4/c26-22-16(30-20(34)11-36-23-32-14-5-1-3-7-18(14)38-23)9-13(25(27,28)29)10-17(22)31-21(35)12-37-24-33-15-6-2-4-8-19(15)39-24/h1-10H,11-12H2,(H,30,34)(H,31,35).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 625.14 g/mol, XLogP of 8.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 17386379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).