2-[1-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-7-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid

C20H16Cl2N2O3S — CID 19431612

IUPAC2-[1-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-7-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
SMILESCc1ccc2c(c1)N(Cc1nc3c(Cl)c(Cl)ccc3s1)C(=O)C(CC(=O)O)C2
InChIInChI=1S/C20H16Cl2N2O3S/c1-10-2-3-11-7-12(8-17(25)26)20(27)24(14(11)6-10)9-16-23-19-15(28-16)5-4-13(21)18(19)22/h2-6,12H,7-9H2,1H3,(H,25,26)
InChIKeyLZECJKGRENUDSO-UHFFFAOYSA-N
MW435.33 g/mol
LogP5.09
Rot. Bonds4

About 2-[1-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-7-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid

2-[1-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-7-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid (PubChem CID 19431612) has the molecular formula C20H16Cl2N2O3S and a molecular weight of 435.33 g/mol. Its IUPAC name is 2-[1-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-7-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-7-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
PubChem CID19431612
Molecular FormulaC20H16Cl2N2O3S
Molecular Weight435.33 g/mol
Exact Mass434.03
IUPAC Name2-[1-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-7-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
SMILESCc1ccc2c(c1)N(Cc1nc3c(Cl)c(Cl)ccc3s1)C(=O)C(CC(=O)O)C2
InChIInChI=1S/C20H16Cl2N2O3S/c1-10-2-3-11-7-12(8-17(25)26)20(27)24(14(11)6-10)9-16-23-19-15(28-16)5-4-13(21)18(19)22/h2-6,12H,7-9H2,1H3,(H,25,26)
InChIKeyLZECJKGRENUDSO-UHFFFAOYSA-N
XLogP5.09
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-7-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-7-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid (CID 19431612) is 2-[1-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-7-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-7-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-7-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid is Cc1ccc2c(c1)N(Cc1nc3c(Cl)c(Cl)ccc3s1)C(=O)C(CC(=O)O)C2.
What is the InChIKey of 2-[1-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-7-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The InChIKey is LZECJKGRENUDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3S/c1-10-2-3-11-7-12(8-17(25)26)20(27)24(14(11)6-10)9-16-23-19-15(28-16)5-4-13(21)18(19)22/h2-6,12H,7-9H2,1H3,(H,25,26).
What are the key properties of 2-[1-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-7-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
2-[1-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-7-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid has a molecular weight of 435.33 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-7-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid is sourced from PubChem (CID 19431612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).