2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol

C14H19N3OS — CID 114796844

IUPAC2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol
SMILESCc1nc2cc(N3CCC(CCO)C3)c(N)cc2s1
InChIInChI=1S/C14H19N3OS/c1-9-16-12-7-13(11(15)6-14(12)19-9)17-4-2-10(8-17)3-5-18/h6-7,10,18H,2-5,8,15H2,1H3
InChIKeyVBDZAOLKOWFGTD-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.40
Rot. Bonds3

About 2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol

2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol (PubChem CID 114796844) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol
PubChem CID114796844
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol
SMILESCc1nc2cc(N3CCC(CCO)C3)c(N)cc2s1
InChIInChI=1S/C14H19N3OS/c1-9-16-12-7-13(11(15)6-14(12)19-9)17-4-2-10(8-17)3-5-18/h6-7,10,18H,2-5,8,15H2,1H3
InChIKeyVBDZAOLKOWFGTD-UHFFFAOYSA-N
XLogP2.40
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-6-amine
CID 64568220
5-(4-methoxypiperidin-1-yl)-2-methyl-1,3-benzothiazol-6-amine
CID 43450625
2-methyl-5-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-amine
CID 43382954
5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-1,3-benzothiazol-6-amine
CID 43581384
2-[1-(5-amino-4-methyl-2-pyridinyl)pyrrolidin-3-yl]ethanol
CID 114796912
ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate
CID 114799438
2-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 114796967
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604
5-(3-cyclopropylpyrazol-1-yl)-2-methyl-1,3-benzothiazol-6-amine
CID 62493954
2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine
CID 79927660
2-[1-(3,4-diaminophenyl)pyrrolidin-3-yl]ethanol
CID 106751244
2-[1-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]ethanol
CID 117028465

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol (CID 114796844) is 2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol is Cc1nc2cc(N3CCC(CCO)C3)c(N)cc2s1.
What is the InChIKey of 2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol?
The InChIKey is VBDZAOLKOWFGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9-16-12-7-13(11(15)6-14(12)19-9)17-4-2-10(8-17)3-5-18/h6-7,10,18H,2-5,8,15H2,1H3.
What are the key properties of 2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol?
2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol has a molecular weight of 277.39 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 114796844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).