4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid

C9H11ClN2O3S2 — CID 79764745

IUPAC4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid
SMILESO=CNC(CCSCc1cnc(Cl)s1)C(=O)O
InChIInChI=1S/C9H11ClN2O3S2/c10-9-11-3-6(17-9)4-16-2-1-7(8(14)15)12-5-13/h3,5,7H,1-2,4H2,(H,12,13)(H,14,15)
InChIKeyMQKVKVDICURJKU-UHFFFAOYSA-N
MW294.79 g/mol
LogP1.62
Rot. Bonds8

About 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid

4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid (PubChem CID 79764745) has the molecular formula C9H11ClN2O3S2 and a molecular weight of 294.79 g/mol. Its IUPAC name is 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid
PubChem CID79764745
Molecular FormulaC9H11ClN2O3S2
Molecular Weight294.79 g/mol
Exact Mass293.99
IUPAC Name4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid
SMILESO=CNC(CCSCc1cnc(Cl)s1)C(=O)O
InChIInChI=1S/C9H11ClN2O3S2/c10-9-11-3-6(17-9)4-16-2-1-7(8(14)15)12-5-13/h3,5,7H,1-2,4H2,(H,12,13)(H,14,15)
InChIKeyMQKVKVDICURJKU-UHFFFAOYSA-N
XLogP1.62
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Cobicistat metabolite M2-2
CID 112640743
2-(2-Chloro-1,3-thiazol-5-yl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 53270056
2-(5-Methyl-1,3-thiazol-2-yl)-1,3-thiazolidine-4-carboxylic acid
CID 53270064
2-(2-Chloro-1,3-thiazol-5-yl)-1,3-thiazolidine-4-carboxylic acid
CID 53270081
(2S)-4-methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
CID 61190813
4-Methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
CID 61191488
(2S)-4-methylsulfanyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
CID 61509346
4-Methylsulfanyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
CID 61509731
(2R)-2-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid
CID 61517732
2-Amino-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid
CID 63020991
2-Amino-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]butanoic acid
CID 63020992
2-Formamido-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid
CID 64139924

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid?
The IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid (CID 79764745) is 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid.
What is the SMILES notation for 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid?
The canonical SMILES for 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid is O=CNC(CCSCc1cnc(Cl)s1)C(=O)O.
What is the InChIKey of 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid?
The InChIKey is MQKVKVDICURJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S2/c10-9-11-3-6(17-9)4-16-2-1-7(8(14)15)12-5-13/h3,5,7H,1-2,4H2,(H,12,13)(H,14,15).
What are the key properties of 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid?
4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid has a molecular weight of 294.79 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid is sourced from PubChem (CID 79764745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).