N-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide

C21H14Cl2F6N2OS2 — CID 18871499

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H14Cl2F6N2OS2/c1-10-17(5-11-4-14(22)2-3-16(11)23)34-19(30-10)33-9-18(32)31-15-7-12(20(24,25)26)6-13(8-15)21(27,28)29/h2-4,6-8H,5,9H2,1H3,(H,31,32)
InChIKeyCYTOTROQEROCJZ-UHFFFAOYSA-N
MW559.38 g/mol
LogP8.12
Rot. Bonds6

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide (PubChem CID 18871499) has the molecular formula C21H14Cl2F6N2OS2 and a molecular weight of 559.38 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide
PubChem CID18871499
Molecular FormulaC21H14Cl2F6N2OS2
Molecular Weight559.38 g/mol
Exact Mass557.98
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H14Cl2F6N2OS2/c1-10-17(5-11-4-14(22)2-3-16(11)23)34-19(30-10)33-9-18(32)31-15-7-12(20(24,25)26)6-13(8-15)21(27,28)29/h2-4,6-8H,5,9H2,1H3,(H,31,32)
InChIKeyCYTOTROQEROCJZ-UHFFFAOYSA-N
XLogP8.12
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.38
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 18871484
2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 18871467
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 18871551
2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 18871576
2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 18871632
2-[2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 46683651
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2207657
2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 124598379
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 43836598
2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 3636420
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2452228
2-(5-chloro-2-hydroxyphenyl)-N-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]acetamide
CID 162575689

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide (CID 18871499) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide is Cc1nc(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide?
The InChIKey is CYTOTROQEROCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F6N2OS2/c1-10-17(5-11-4-14(22)2-3-16(11)23)34-19(30-10)33-9-18(32)31-15-7-12(20(24,25)26)6-13(8-15)21(27,28)29/h2-4,6-8H,5,9H2,1H3,(H,31,32).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide has a molecular weight of 559.38 g/mol, XLogP of 8.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 18871499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).