2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid

C29H20ClN3O4S — CID 134289928

IUPAC2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccnc(-c4cccc5c4OCC(=O)N5)c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C29H20ClN3O4S/c1-15-11-23-28(26(20(15)13-25(35)36)16-5-7-18(30)8-6-16)38-29(33-23)17-9-10-31-22(12-17)19-3-2-4-21-27(19)37-14-24(34)32-21/h2-12H,13-14H2,1H3,(H,32,34)(H,35,36)
InChIKeyWIVUPXAWNSJPAM-UHFFFAOYSA-N
MW542.02 g/mol
LogP6.61
Rot. Bonds5

About 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid

2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134289928) has the molecular formula C29H20ClN3O4S and a molecular weight of 542.02 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
PubChem CID134289928
Molecular FormulaC29H20ClN3O4S
Molecular Weight542.02 g/mol
Exact Mass541.09
IUPAC Name2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccnc(-c4cccc5c4OCC(=O)N5)c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C29H20ClN3O4S/c1-15-11-23-28(26(20(15)13-25(35)36)16-5-7-18(30)8-6-16)38-29(33-23)17-9-10-31-22(12-17)19-3-2-4-21-27(19)37-14-24(34)32-21/h2-12H,13-14H2,1H3,(H,32,34)(H,35,36)
InChIKeyWIVUPXAWNSJPAM-UHFFFAOYSA-N
XLogP6.61
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.02
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid (CID 134289928) is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccnc(-c4cccc5c4OCC(=O)N5)c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O.
What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is WIVUPXAWNSJPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN3O4S/c1-15-11-23-28(26(20(15)13-25(35)36)16-5-7-18(30)8-6-16)38-29(33-23)17-9-10-31-22(12-17)19-3-2-4-21-27(19)37-14-24(34)32-21/h2-12H,13-14H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?
2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 542.02 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134289928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).