2-[[3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid

C21H19ClN2O5S — CID 46888995

IUPAC2-[[3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C21H19ClN2O5S/c1-28-21(27)24(11-19(25)26)10-14-3-2-4-18(9-14)29-12-17-13-30-20(23-17)15-5-7-16(22)8-6-15/h2-9,13H,10-12H2,1H3,(H,25,26)
InChIKeyWSXXCBHTAHQUAG-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.70
Rot. Bonds8

About 2-[[3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid

2-[[3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid (PubChem CID 46888995) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is 2-[[3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid
PubChem CID46888995
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name2-[[3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C21H19ClN2O5S/c1-28-21(27)24(11-19(25)26)10-14-3-2-4-18(9-14)29-12-17-13-30-20(23-17)15-5-7-16(22)8-6-15/h2-9,13H,10-12H2,1H3,(H,25,26)
InChIKeyWSXXCBHTAHQUAG-UHFFFAOYSA-N
XLogP4.70
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid?
The IUPAC name of 2-[[3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid (CID 46888995) is 2-[[3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid is COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 2-[[3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid?
The InChIKey is WSXXCBHTAHQUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-28-21(27)24(11-19(25)26)10-14-3-2-4-18(9-14)29-12-17-13-30-20(23-17)15-5-7-16(22)8-6-15/h2-9,13H,10-12H2,1H3,(H,25,26).
What are the key properties of 2-[[3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid?
2-[[3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid has a molecular weight of 446.91 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid is sourced from PubChem (CID 46888995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).