2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]acetic acid

C27H20ClN3O5S — CID 71266376

IUPAC2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]acetic acid
SMILESCC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(=O)O)c3scnc23)cc1)c1ccccc1Cl
InChIInChI=1S/C27H20ClN3O5S/c1-15(19-4-2-3-5-21(19)28)35-27(34)31-22-13-30-36-25(22)17-8-6-16(7-9-17)20-11-10-18(12-23(32)33)26-24(20)29-14-37-26/h2-11,13-15H,12H2,1H3,(H,31,34)(H,32,33)
InChIKeySTSDHMLQLUWDNJ-UHFFFAOYSA-N
MW533.99 g/mol
LogP7.21
Rot. Bonds7

About 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]acetic acid

2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]acetic acid (PubChem CID 71266376) has the molecular formula C27H20ClN3O5S and a molecular weight of 533.99 g/mol. Its IUPAC name is 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]acetic acid
PubChem CID71266376
Molecular FormulaC27H20ClN3O5S
Molecular Weight533.99 g/mol
Exact Mass533.08
IUPAC Name2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]acetic acid
SMILESCC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(=O)O)c3scnc23)cc1)c1ccccc1Cl
InChIInChI=1S/C27H20ClN3O5S/c1-15(19-4-2-3-5-21(19)28)35-27(34)31-22-13-30-36-25(22)17-8-6-16(7-9-17)20-11-10-18(12-23(32)33)26-24(20)29-14-37-26/h2-11,13-15H,12H2,1H3,(H,31,34)(H,32,33)
InChIKeySTSDHMLQLUWDNJ-UHFFFAOYSA-N
XLogP7.21
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.99
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid
CID 71265873
2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid
CID 71265924
2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid
CID 71266050
1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid
CID 71266558
1-(2-chlorophenyl)ethyl N-[5-[8-[4-(2,2-dihydroxyethyl)phenyl]quinazolin-5-yl]-1,2-oxazol-4-yl]carbamate
CID 144532994
2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid
CID 71265840
2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid
CID 71265223
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid
CID 71265838
1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid
CID 137172788
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872
4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]acetic acid (CID 71266376) is 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]acetic acid is CC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(=O)O)c3scnc23)cc1)c1ccccc1Cl.
What is the InChIKey of 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]acetic acid?
The InChIKey is STSDHMLQLUWDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O5S/c1-15(19-4-2-3-5-21(19)28)35-27(34)31-22-13-30-36-25(22)17-8-6-16(7-9-17)20-11-10-18(12-23(32)33)26-24(20)29-14-37-26/h2-11,13-15H,12H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]acetic acid?
2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]acetic acid has a molecular weight of 533.99 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]acetic acid is sourced from PubChem (CID 71266376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).