ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate

C10H15ClN2O2S2 — CID 79764867

IUPACethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate
SMILESCCOC(=O)C(N)CCSCc1cnc(Cl)s1
InChIInChI=1S/C10H15ClN2O2S2/c1-2-15-9(14)8(12)3-4-16-6-7-5-13-10(11)17-7/h5,8H,2-4,6,12H2,1H3
InChIKeyMAJBISLRCARLDP-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.31
Rot. Bonds7

About ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate

ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate (PubChem CID 79764867) has the molecular formula C10H15ClN2O2S2 and a molecular weight of 294.83 g/mol. Its IUPAC name is ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate
PubChem CID79764867
Molecular FormulaC10H15ClN2O2S2
Molecular Weight294.83 g/mol
Exact Mass294.03
IUPAC Nameethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate
SMILESCCOC(=O)C(N)CCSCc1cnc(Cl)s1
InChIInChI=1S/C10H15ClN2O2S2/c1-2-15-9(14)8(12)3-4-16-6-7-5-13-10(11)17-7/h5,8H,2-4,6,12H2,1H3
InChIKeyMAJBISLRCARLDP-UHFFFAOYSA-N
XLogP2.31
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate?
The IUPAC name of ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate (CID 79764867) is ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate.
What is the SMILES notation for ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate?
The canonical SMILES for ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate is CCOC(=O)C(N)CCSCc1cnc(Cl)s1.
What is the InChIKey of ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate?
The InChIKey is MAJBISLRCARLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2S2/c1-2-15-9(14)8(12)3-4-16-6-7-5-13-10(11)17-7/h5,8H,2-4,6,12H2,1H3.
What are the key properties of ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate?
ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate has a molecular weight of 294.83 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate is sourced from PubChem (CID 79764867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).