2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole

C17H16N2O2S2 — CID 969751

IUPAC2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole
SMILESO=S(=O)(c1ccc(-c2nc3ccccc3s2)cc1)N1CCCC1
InChIInChI=1S/C17H16N2O2S2/c20-23(21,19-11-3-4-12-19)14-9-7-13(8-10-14)17-18-15-5-1-2-6-16(15)22-17/h1-2,5-10H,3-4,11-12H2
InChIKeyBYTHUCDSLPUXSO-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.75
Rot. Bonds3

About 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole

2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole (PubChem CID 969751) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole
PubChem CID969751
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Name2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole
SMILESO=S(=O)(c1ccc(-c2nc3ccccc3s2)cc1)N1CCCC1
InChIInChI=1S/C17H16N2O2S2/c20-23(21,19-11-3-4-12-19)14-9-7-13(8-10-14)17-18-15-5-1-2-6-16(15)22-17/h1-2,5-10H,3-4,11-12H2
InChIKeyBYTHUCDSLPUXSO-UHFFFAOYSA-N
XLogP3.75
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dithiazanine Iodide
CID 5702697
3,3'-Diethylthiacarbocyanine iodide
CID 5709759
2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
3,3'-Diethylthiatricarbocyanine iodide
CID 5702699
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
3,3'-Diethyl-9-methylthiacarbocyanine iodide
CID 6364517
2-Phenylbenzothiazole
CID 13439
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450
Dithiazanine
CID 5473758
3-ethyl-2-[(3-ethyl-3H-benzothiazol-2-ylidene)methyl]benzothiazolium iodide
CID 6504364
AC 93253
CID 16078948
Benzothiazolium, 3-ethyl-2-(5-(3-ethyl-2(3H)-benzothiazolylidene)-1,3-pentadienyl)-, iodide
CID 6433197

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole?
The IUPAC name of 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole (CID 969751) is 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole is O=S(=O)(c1ccc(-c2nc3ccccc3s2)cc1)N1CCCC1.
What is the InChIKey of 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole?
The InChIKey is BYTHUCDSLPUXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c20-23(21,19-11-3-4-12-19)14-9-7-13(8-10-14)17-18-15-5-1-2-6-16(15)22-17/h1-2,5-10H,3-4,11-12H2.
What are the key properties of 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole?
2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole has a molecular weight of 344.46 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 969751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).