(2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid

C6H8ClN3O2S2 — CID 107773260

IUPAC(2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid
SMILESN[C@H](CSCc1nnc(Cl)s1)C(=O)O
InChIInChI=1S/C6H8ClN3O2S2/c7-6-10-9-4(14-6)2-13-1-3(8)5(11)12/h3H,1-2,8H2,(H,11,12)/t3-/m1/s1
InChIKeyUTGJRBDCWPXMNA-GSVOUGTGSA-N
MW253.74 g/mol
LogP0.84
Rot. Bonds5

About (2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid

(2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid (PubChem CID 107773260) has the molecular formula C6H8ClN3O2S2 and a molecular weight of 253.74 g/mol. Its IUPAC name is (2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid
PubChem CID107773260
Molecular FormulaC6H8ClN3O2S2
Molecular Weight253.74 g/mol
Exact Mass252.97
IUPAC Name(2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid
SMILESN[C@H](CSCc1nnc(Cl)s1)C(=O)O
InChIInChI=1S/C6H8ClN3O2S2/c7-6-10-9-4(14-6)2-13-1-3(8)5(11)12/h3H,1-2,8H2,(H,11,12)/t3-/m1/s1
InChIKeyUTGJRBDCWPXMNA-GSVOUGTGSA-N
XLogP0.84
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.74
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid (CID 107773260) is (2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid is N[C@H](CSCc1nnc(Cl)s1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is UTGJRBDCWPXMNA-GSVOUGTGSA-N. The full InChI is InChI=1S/C6H8ClN3O2S2/c7-6-10-9-4(14-6)2-13-1-3(8)5(11)12/h3H,1-2,8H2,(H,11,12)/t3-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid?
(2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 253.74 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107773260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).