5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one

C17H11ClN4OS — CID 135276771

IUPAC5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one
SMILESO=c1c(Cl)c(Nc2ccccc2)cnn1-c1nc2ccccc2s1
InChIInChI=1S/C17H11ClN4OS/c18-15-13(20-11-6-2-1-3-7-11)10-19-22(16(15)23)17-21-12-8-4-5-9-14(12)24-17/h1-10,20H
InChIKeyONPFSUAWWIXTQI-UHFFFAOYSA-N
MW354.82 g/mol
LogP4.24
Rot. Bonds3

About 5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one

5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one (PubChem CID 135276771) has the molecular formula C17H11ClN4OS and a molecular weight of 354.82 g/mol. Its IUPAC name is 5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one.

Molecular Properties

Compound Name5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one
PubChem CID135276771
Molecular FormulaC17H11ClN4OS
Molecular Weight354.82 g/mol
Exact Mass354.03
IUPAC Name5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one
SMILESO=c1c(Cl)c(Nc2ccccc2)cnn1-c1nc2ccccc2s1
InChIInChI=1S/C17H11ClN4OS/c18-15-13(20-11-6-2-1-3-7-11)10-19-22(16(15)23)17-21-12-8-4-5-9-14(12)24-17/h1-10,20H
InChIKeyONPFSUAWWIXTQI-UHFFFAOYSA-N
XLogP4.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one?
The IUPAC name of 5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one (CID 135276771) is 5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one.
What is the SMILES notation for 5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one?
The canonical SMILES for 5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one is O=c1c(Cl)c(Nc2ccccc2)cnn1-c1nc2ccccc2s1.
What is the InChIKey of 5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one?
The InChIKey is ONPFSUAWWIXTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4OS/c18-15-13(20-11-6-2-1-3-7-11)10-19-22(16(15)23)17-21-12-8-4-5-9-14(12)24-17/h1-10,20H.
What are the key properties of 5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one?
5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one has a molecular weight of 354.82 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one is sourced from PubChem (CID 135276771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).