1-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]propyl]pyrrolidin-2-one

C14H15ClN2O3S2 — CID 47075888

IUPAC1-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCS(=O)(=O)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C14H15ClN2O3S2/c15-10-4-5-12-11(9-10)16-14(21-12)22(19,20)8-2-7-17-6-1-3-13(17)18/h4-5,9H,1-3,6-8H2
InChIKeyPIIIUALNOLEAJX-UHFFFAOYSA-N
MW358.87 g/mol
LogP2.74
Rot. Bonds5

About 1-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]propyl]pyrrolidin-2-one

1-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]propyl]pyrrolidin-2-one (PubChem CID 47075888) has the molecular formula C14H15ClN2O3S2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 1-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]propyl]pyrrolidin-2-one
PubChem CID47075888
Molecular FormulaC14H15ClN2O3S2
Molecular Weight358.87 g/mol
Exact Mass358.02
IUPAC Name1-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCS(=O)(=O)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C14H15ClN2O3S2/c15-10-4-5-12-11(9-10)16-14(21-12)22(19,20)8-2-7-17-6-1-3-13(17)18/h4-5,9H,1-3,6-8H2
InChIKeyPIIIUALNOLEAJX-UHFFFAOYSA-N
XLogP2.74
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-oxopyrrolidin-1-yl)propane-1-sulfonic acid
CID 129048427
4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperazin-2-one
CID 166260361
1-[3-(4-chlorophenyl)propyl]pyrrolidin-2-one
CID 70380945
1-[3-[(2,4-dichlorophenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17211943
1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 90189569
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone
CID 135077191
2-(2,5-dichlorophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 8787363
1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one
CID 94695701
1-[3-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 9104532
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 47015050
1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one
CID 78809585
N-(1,3-benzothiazol-2-yl)-2,5-dichloro-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4279260

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]propyl]pyrrolidin-2-one (CID 47075888) is 1-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]propyl]pyrrolidin-2-one is O=C1CCCN1CCCS(=O)(=O)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 1-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]propyl]pyrrolidin-2-one?
The InChIKey is PIIIUALNOLEAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S2/c15-10-4-5-12-11(9-10)16-14(21-12)22(19,20)8-2-7-17-6-1-3-13(17)18/h4-5,9H,1-3,6-8H2.
What are the key properties of 1-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]propyl]pyrrolidin-2-one?
1-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]propyl]pyrrolidin-2-one has a molecular weight of 358.87 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 47075888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).