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

C12H12ClN3OS3 — CID 7820552

IUPAC(2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCSc1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H12ClN3OS3/c1-7(19-12-16-15-11(18-2)20-12)10(17)14-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H,14,17)/t7-/m0/s1
InChIKeyWWFUGGXAGBNWDY-ZETCQYMHSA-N
MW345.90 g/mol
LogP4.03
Rot. Bonds5

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

(2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 7820552) has the molecular formula C12H12ClN3OS3 and a molecular weight of 345.90 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID7820552
Molecular FormulaC12H12ClN3OS3
Molecular Weight345.90 g/mol
Exact Mass344.98
IUPAC Name(2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCSc1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H12ClN3OS3/c1-7(19-12-16-15-11(18-2)20-12)10(17)14-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H,14,17)/t7-/m0/s1
InChIKeyWWFUGGXAGBNWDY-ZETCQYMHSA-N
XLogP4.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7820525
(2R)-N-(4-chlorophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7692366
(2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7557431
(2R)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7883564
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 20896472
(2S)-N-(3-fluoro-4-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888600
N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3879773
(2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888578
(2S)-N-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888537
(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888554
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 4603468

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 7820552) is (2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is CSc1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is WWFUGGXAGBNWDY-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12ClN3OS3/c1-7(19-12-16-15-11(18-2)20-12)10(17)14-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H,14,17)/t7-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
(2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 345.90 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 7820552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).