1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol

C12H13ClN2OS — CID 154580823

IUPAC1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
SMILESCc1cc(Cl)cc2sc(N3CCC(O)C3)nc12
InChIInChI=1S/C12H13ClN2OS/c1-7-4-8(13)5-10-11(7)14-12(17-10)15-3-2-9(16)6-15/h4-5,9,16H,2-3,6H2,1H3
InChIKeyVJUSAPKWANYYIJ-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.83
Rot. Bonds1

About 1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol

1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol (PubChem CID 154580823) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
PubChem CID154580823
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
SMILESCc1cc(Cl)cc2sc(N3CCC(O)C3)nc12
InChIInChI=1S/C12H13ClN2OS/c1-7-4-8(13)5-10-11(7)14-12(17-10)15-3-2-9(16)6-15/h4-5,9,16H,2-3,6H2,1H3
InChIKeyVJUSAPKWANYYIJ-UHFFFAOYSA-N
XLogP2.83
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperidin-4-amine
CID 82192162
2-[1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
CID 172893518
6-chloro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methyl-1,3-benzothiazole
CID 164928642
6-chloro-2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
CID 16941765
1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
CID 154580774
N-[[1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide
CID 172893358
tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate
CID 164928698
2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 16941737
2-[4-(4-chlorophenyl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 121081694
6-chloro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
CID 16941570
2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941699
(3S)-1-(4-chloro-1,3-thiazol-2-yl)pyrrolidin-3-ol
CID 104892830

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol?
The IUPAC name of 1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol (CID 154580823) is 1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol.
What is the SMILES notation for 1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol?
The canonical SMILES for 1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol is Cc1cc(Cl)cc2sc(N3CCC(O)C3)nc12.
What is the InChIKey of 1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol?
The InChIKey is VJUSAPKWANYYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-7-4-8(13)5-10-11(7)14-12(17-10)15-3-2-9(16)6-15/h4-5,9,16H,2-3,6H2,1H3.
What are the key properties of 1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol?
1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol has a molecular weight of 268.77 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol is sourced from PubChem (CID 154580823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).