2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate

C28H23Cl2N3O7S — CID 45358785

IUPAC2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1.O=C(O)Cn1c(=O)sc2cccc(Cl)c21
InChIInChI=1S/C19H17ClN2O4.C9H6ClNO3S/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18;10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h4-12H,3H2,1-2H3;1-3H,4H2,(H,12,13)/t12-;/m1./s1
InChIKeyANGFAOXSAXAZHI-UTONKHPSSA-N
MW616.48 g/mol
LogP6.21
Rot. Bonds8

About 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate

2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate (PubChem CID 45358785) has the molecular formula C28H23Cl2N3O7S and a molecular weight of 616.48 g/mol. Its IUPAC name is 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate.

Molecular Properties

Compound Name2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
PubChem CID45358785
Molecular FormulaC28H23Cl2N3O7S
Molecular Weight616.48 g/mol
Exact Mass615.06
IUPAC Name2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1.O=C(O)Cn1c(=O)sc2cccc(Cl)c21
InChIInChI=1S/C19H17ClN2O4.C9H6ClNO3S/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18;10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h4-12H,3H2,1-2H3;1-3H,4H2,(H,12,13)/t12-;/m1./s1
InChIKeyANGFAOXSAXAZHI-UTONKHPSSA-N
XLogP6.21
TPSA129.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.48
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate?
The IUPAC name of 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate (CID 45358785) is 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate.
What is the SMILES notation for 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate?
The canonical SMILES for 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1.O=C(O)Cn1c(=O)sc2cccc(Cl)c21.
What is the InChIKey of 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate?
The InChIKey is ANGFAOXSAXAZHI-UTONKHPSSA-N. The full InChI is InChI=1S/C19H17ClN2O4.C9H6ClNO3S/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18;10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h4-12H,3H2,1-2H3;1-3H,4H2,(H,12,13)/t12-;/m1./s1.
What are the key properties of 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate?
2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate has a molecular weight of 616.48 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate is sourced from PubChem (CID 45358785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).