5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid

C21H18Cl2N2O4S — CID 22100966

IUPAC5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid
SMILESClc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4s3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H16Cl2N2S.C2H2O4/c20-15-3-1-13(2-4-15)12-23-9-7-14(8-10-23)19-22-17-11-16(21)5-6-18(17)24-19;3-1(4)2(5)6/h1-7,11H,8-10,12H2;(H,3,4)(H,5,6)
InChIKeyIIULZDNPCFMPPP-UHFFFAOYSA-N
MW465.36 g/mol
LogP5.05
Rot. Bonds3

About 5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid

5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid (PubChem CID 22100966) has the molecular formula C21H18Cl2N2O4S and a molecular weight of 465.36 g/mol. Its IUPAC name is 5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid.

Molecular Properties

Compound Name5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid
PubChem CID22100966
Molecular FormulaC21H18Cl2N2O4S
Molecular Weight465.36 g/mol
Exact Mass464.04
IUPAC Name5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid
SMILESClc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4s3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H16Cl2N2S.C2H2O4/c20-15-3-1-13(2-4-15)12-23-9-7-14(8-10-23)19-22-17-11-16(21)5-6-18(17)24-19;3-1(4)2(5)6/h1-7,11H,8-10,12H2;(H,3,4)(H,5,6)
InChIKeyIIULZDNPCFMPPP-UHFFFAOYSA-N
XLogP5.05
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.36
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid?
The IUPAC name of 5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid (CID 22100966) is 5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid.
What is the SMILES notation for 5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid?
The canonical SMILES for 5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid is Clc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4s3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid?
The InChIKey is IIULZDNPCFMPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2S.C2H2O4/c20-15-3-1-13(2-4-15)12-23-9-7-14(8-10-23)19-22-17-11-16(21)5-6-18(17)24-19;3-1(4)2(5)6/h1-7,11H,8-10,12H2;(H,3,4)(H,5,6).
What are the key properties of 5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid?
5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid has a molecular weight of 465.36 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid is sourced from PubChem (CID 22100966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).