(2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C12H11F2N3OS3 — CID 8888578

IUPAC(2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCSc1nnc(S[C@@H](C)C(=O)Nc2cc(F)ccc2F)s1
InChIInChI=1S/C12H11F2N3OS3/c1-6(20-12-17-16-11(19-2)21-12)10(18)15-9-5-7(13)3-4-8(9)14/h3-6H,1-2H3,(H,15,18)/t6-/m0/s1
InChIKeyRWKOWCYFJPPFBZ-LURJTMIESA-N
MW347.44 g/mol
LogP3.66
Rot. Bonds5

About (2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

(2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 8888578) has the molecular formula C12H11F2N3OS3 and a molecular weight of 347.44 g/mol. Its IUPAC name is (2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID8888578
Molecular FormulaC12H11F2N3OS3
Molecular Weight347.44 g/mol
Exact Mass347.00
IUPAC Name(2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCSc1nnc(S[C@@H](C)C(=O)Nc2cc(F)ccc2F)s1
InChIInChI=1S/C12H11F2N3OS3/c1-6(20-12-17-16-11(19-2)21-12)10(18)15-9-5-7(13)3-4-8(9)14/h3-6H,1-2H3,(H,15,18)/t6-/m0/s1
InChIKeyRWKOWCYFJPPFBZ-LURJTMIESA-N
XLogP3.66
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2,4-difluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8890306
(2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7820552
N-(2,5-difluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24562933
2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 18092271
(2S)-N-(3-fluoro-4-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888600
(2S)-N-(5-fluoro-2-methylphenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 52508929
(2R)-N-(2,5-difluorophenyl)-2-(4-hydroxyphenyl)sulfanylpropanamide
CID 94157785
(2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7557431
N-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 115382819
(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888554
(2R)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7820525
2-(4-bromophenyl)sulfanyl-N-(2,5-difluorophenyl)propanamide
CID 46619918

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 8888578) is (2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is CSc1nnc(S[C@@H](C)C(=O)Nc2cc(F)ccc2F)s1.
What is the InChIKey of (2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is RWKOWCYFJPPFBZ-LURJTMIESA-N. The full InChI is InChI=1S/C12H11F2N3OS3/c1-6(20-12-17-16-11(19-2)21-12)10(18)15-9-5-7(13)3-4-8(9)14/h3-6H,1-2H3,(H,15,18)/t6-/m0/s1.
What are the key properties of (2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
(2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 347.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 8888578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).