(2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C12H13ClN4OS2 — CID 41137951

IUPAC(2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccc(Nc2nnc(S[C@H](C)C(N)=O)s2)cc1Cl
InChIInChI=1S/C12H13ClN4OS2/c1-6-3-4-8(5-9(6)13)15-11-16-17-12(20-11)19-7(2)10(14)18/h3-5,7H,1-2H3,(H2,14,18)(H,15,16)/t7-/m1/s1
InChIKeyGJKOHRAMDALTDG-SSDOTTSWSA-N
MW328.85 g/mol
LogP3.21
Rot. Bonds5

About (2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 41137951) has the molecular formula C12H13ClN4OS2 and a molecular weight of 328.85 g/mol. Its IUPAC name is (2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID41137951
Molecular FormulaC12H13ClN4OS2
Molecular Weight328.85 g/mol
Exact Mass328.02
IUPAC Name(2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccc(Nc2nnc(S[C@H](C)C(N)=O)s2)cc1Cl
InChIInChI=1S/C12H13ClN4OS2/c1-6-3-4-8(5-9(6)13)15-11-16-17-12(20-11)19-7(2)10(14)18/h3-5,7H,1-2H3,(H2,14,18)(H,15,16)/t7-/m1/s1
InChIKeyGJKOHRAMDALTDG-SSDOTTSWSA-N
XLogP3.21
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.85
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide
CID 16570728
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 24522191
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 24519395
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 40705234
N-(5-chloro-2-methylphenyl)-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24519534
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7754144
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 2433012
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 24519423
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 27061853
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2106088
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 (2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 41137951) is (2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is Cc1ccc(Nc2nnc(S[C@H](C)C(N)=O)s2)cc1Cl.
What is the InChIKey of (2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is GJKOHRAMDALTDG-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13ClN4OS2/c1-6-3-4-8(5-9(6)13)15-11-16-17-12(20-11)19-7(2)10(14)18/h3-5,7H,1-2H3,(H2,14,18)(H,15,16)/t7-/m1/s1.
What are the key properties of (2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 328.85 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 41137951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).