N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide

C25H19ClF3N3O2S2 — CID 141458632

IUPACN-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)Nc2nc3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3s2)cc(C)c1C(F)(F)F
InChIInChI=1S/C25H19ClF3N3O2S2/c1-13-9-15(10-14(2)22(13)25(27,28)29)23(34)32-24-31-19-8-5-17(11-20(19)36-24)30-21(33)12-35-18-6-3-16(26)4-7-18/h3-11H,12H2,1-2H3,(H,30,33)(H,31,32,34)
InChIKeyJEZWPOLPNWKVLT-UHFFFAOYSA-N
MW550.03 g/mol
LogP7.57
Rot. Bonds6

About N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide

N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide (PubChem CID 141458632) has the molecular formula C25H19ClF3N3O2S2 and a molecular weight of 550.03 g/mol. Its IUPAC name is N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide
PubChem CID141458632
Molecular FormulaC25H19ClF3N3O2S2
Molecular Weight550.03 g/mol
Exact Mass549.06
IUPAC NameN-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)Nc2nc3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3s2)cc(C)c1C(F)(F)F
InChIInChI=1S/C25H19ClF3N3O2S2/c1-13-9-15(10-14(2)22(13)25(27,28)29)23(34)32-24-31-19-8-5-17(11-20(19)36-24)30-21(33)12-35-18-6-3-16(26)4-7-18/h3-11H,12H2,1-2H3,(H,30,33)(H,31,32,34)
InChIKeyJEZWPOLPNWKVLT-UHFFFAOYSA-N
XLogP7.57
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.03
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 163920324
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 7545579
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 7254652
2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 7254630
N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide
CID 46290875
N-(6-acetamido-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 952086
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide
CID 980153
2,4-dichloro-N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 21168447
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 2374848
2-(4-ethoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 9428028

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide (CID 141458632) is N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide is Cc1cc(C(=O)Nc2nc3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3s2)cc(C)c1C(F)(F)F.
What is the InChIKey of N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide?
The InChIKey is JEZWPOLPNWKVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O2S2/c1-13-9-15(10-14(2)22(13)25(27,28)29)23(34)32-24-31-19-8-5-17(11-20(19)36-24)30-21(33)12-35-18-6-3-16(26)4-7-18/h3-11H,12H2,1-2H3,(H,30,33)(H,31,32,34).
What are the key properties of N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide?
N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide has a molecular weight of 550.03 g/mol, XLogP of 7.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 141458632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).