(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide

C14H12ClF3N2OS2 — CID 2079495

IUPAC(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
SMILESCc1csc(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C14H12ClF3N2OS2/c1-7-6-22-13(19-7)23-8(2)12(21)20-11-5-9(14(16,17)18)3-4-10(11)15/h3-6,8H,1-2H3,(H,20,21)/t8-/m0/s1
InChIKeyCUOWRCWBDNNCCS-QMMMGPOBSA-N
MW380.84 g/mol
LogP5.24
Rot. Bonds4

About (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide

(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide (PubChem CID 2079495) has the molecular formula C14H12ClF3N2OS2 and a molecular weight of 380.84 g/mol. Its IUPAC name is (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
PubChem CID2079495
Molecular FormulaC14H12ClF3N2OS2
Molecular Weight380.84 g/mol
Exact Mass380.00
IUPAC Name(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
SMILESCc1csc(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C14H12ClF3N2OS2/c1-7-6-22-13(19-7)23-8(2)12(21)20-11-5-9(14(16,17)18)3-4-10(11)15/h3-6,8H,1-2H3,(H,20,21)/t8-/m0/s1
InChIKeyCUOWRCWBDNNCCS-QMMMGPOBSA-N
XLogP5.24
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.84
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 8936507
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 7760114
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552331
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 2198317
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
N-(3-amino-4-chlorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 43104704
N-(3-chloro-4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 46622493
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide
CID 40834352
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 7737005
2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 4968943
N-(4-amino-2,6-dichlorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 43093599
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4553022

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide (CID 2079495) is (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide is Cc1csc(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide?
The InChIKey is CUOWRCWBDNNCCS-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12ClF3N2OS2/c1-7-6-22-13(19-7)23-8(2)12(21)20-11-5-9(14(16,17)18)3-4-10(11)15/h3-6,8H,1-2H3,(H,20,21)/t8-/m0/s1.
What are the key properties of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide?
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide has a molecular weight of 380.84 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 2079495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).