3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid

C12H13ClN2O2S2 — CID 106044682

IUPAC3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(NCCc2ccc(Cl)s2)n1
InChIInChI=1S/C12H13ClN2O2S2/c13-10-3-2-9(19-10)5-6-14-12-15-8(7-18-12)1-4-11(16)17/h2-3,7H,1,4-6H2,(H,14,15)(H,16,17)
InChIKeySZMFHFHFPXHTEO-UHFFFAOYSA-N
MW316.84 g/mol
LogP3.53
Rot. Bonds7

About 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 106044682) has the molecular formula C12H13ClN2O2S2 and a molecular weight of 316.84 g/mol. Its IUPAC name is 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID106044682
Molecular FormulaC12H13ClN2O2S2
Molecular Weight316.84 g/mol
Exact Mass316.01
IUPAC Name3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(NCCc2ccc(Cl)s2)n1
InChIInChI=1S/C12H13ClN2O2S2/c13-10-3-2-9(19-10)5-6-14-12-15-8(7-18-12)1-4-11(16)17/h2-3,7H,1,4-6H2,(H,14,15)(H,16,17)
InChIKeySZMFHFHFPXHTEO-UHFFFAOYSA-N
XLogP3.53
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 114140236
3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486432
3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103488416
3-[2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103485907
4-[2-(5-chlorothiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 103925944
3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid
CID 106331954
4-[2-(5-chlorothiophen-2-yl)ethylsulfamoyl]butanoic acid
CID 106033208
3-[2-(2-pyrazol-1-ylethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103487121
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722
3-[2-(1H-imidazol-5-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103487974
3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103487674
3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 104889314

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid (CID 106044682) is 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid is O=C(O)CCc1csc(NCCc2ccc(Cl)s2)n1.
What is the InChIKey of 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is SZMFHFHFPXHTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S2/c13-10-3-2-9(19-10)5-6-14-12-15-8(7-18-12)1-4-11(16)17/h2-3,7H,1,4-6H2,(H,14,15)(H,16,17).
What are the key properties of 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 316.84 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 106044682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).