sodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate

C21H14ClN4NaO2S — CID 23673722

IUPACsodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate
SMILESCc1c2c(=O)n(-c3nc4ccccc4s3)nc-2cc([O-])n1Cc1ccccc1Cl.[Na+]
InChIInChI=1S/C21H15ClN4O2S.Na/c1-12-19-16(10-18(27)25(12)11-13-6-2-3-7-14(13)22)24-26(20(19)28)21-23-15-8-4-5-9-17(15)29-21;/h2-10,27H,11H2,1H3;/q;+1/p-1
InChIKeyLPSDWHMUBLJBNL-UHFFFAOYSA-M
MW444.88 g/mol
LogP0.84
Rot. Bonds3

About sodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate

sodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate (PubChem CID 23673722) has the molecular formula C21H14ClN4NaO2S and a molecular weight of 444.88 g/mol. Its IUPAC name is sodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate.

Molecular Properties

Compound Namesodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate
PubChem CID23673722
Molecular FormulaC21H14ClN4NaO2S
Molecular Weight444.88 g/mol
Exact Mass444.04
IUPAC Namesodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate
SMILESCc1c2c(=O)n(-c3nc4ccccc4s3)nc-2cc([O-])n1Cc1ccccc1Cl.[Na+]
InChIInChI=1S/C21H15ClN4O2S.Na/c1-12-19-16(10-18(27)25(12)11-13-6-2-3-7-14(13)22)24-26(20(19)28)21-23-15-8-4-5-9-17(15)29-21;/h2-10,27H,11H2,1H3;/q;+1/p-1
InChIKeyLPSDWHMUBLJBNL-UHFFFAOYSA-M
XLogP0.84
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate?
The IUPAC name of sodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate (CID 23673722) is sodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate.
What is the SMILES notation for sodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate?
The canonical SMILES for sodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate is Cc1c2c(=O)n(-c3nc4ccccc4s3)nc-2cc([O-])n1Cc1ccccc1Cl.[Na+].
What is the InChIKey of sodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate?
The InChIKey is LPSDWHMUBLJBNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15ClN4O2S.Na/c1-12-19-16(10-18(27)25(12)11-13-6-2-3-7-14(13)22)24-26(20(19)28)21-23-15-8-4-5-9-17(15)29-21;/h2-10,27H,11H2,1H3;/q;+1/p-1.
What are the key properties of sodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate?
sodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate has a molecular weight of 444.88 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate is sourced from PubChem (CID 23673722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).