6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide

C14H16ClN3O2S — CID 127698679

IUPAC6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide
SMILESCC(C)n1ccc(CN2c3cc(Cl)ccc3CS2(=O)=O)n1
InChIInChI=1S/C14H16ClN3O2S/c1-10(2)17-6-5-13(16-17)8-18-14-7-12(15)4-3-11(14)9-21(18,19)20/h3-7,10H,8-9H2,1-2H3
InChIKeyGNVIINJILAEBSX-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.97
Rot. Bonds3

About 6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide

6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide (PubChem CID 127698679) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide.

Molecular Properties

Compound Name6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide
PubChem CID127698679
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide
SMILESCC(C)n1ccc(CN2c3cc(Cl)ccc3CS2(=O)=O)n1
InChIInChI=1S/C14H16ClN3O2S/c1-10(2)17-6-5-13(16-17)8-18-14-7-12(15)4-3-11(14)9-21(18,19)20/h3-7,10H,8-9H2,1-2H3
InChIKeyGNVIINJILAEBSX-UHFFFAOYSA-N
XLogP2.97
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide?
The IUPAC name of 6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide (CID 127698679) is 6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide.
What is the SMILES notation for 6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide?
The canonical SMILES for 6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide is CC(C)n1ccc(CN2c3cc(Cl)ccc3CS2(=O)=O)n1.
What is the InChIKey of 6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide?
The InChIKey is GNVIINJILAEBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-10(2)17-6-5-13(16-17)8-18-14-7-12(15)4-3-11(14)9-21(18,19)20/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide?
6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide has a molecular weight of 325.82 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide is sourced from PubChem (CID 127698679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).