N-(2,5-dihydropyrrol-1-ylmethyl)-1,3-benzothiazol-2-amine

C12H13N3S — CID 58513843

IUPACN-(2,5-dihydropyrrol-1-ylmethyl)-1,3-benzothiazol-2-amine
SMILESC1=CCN(CNc2nc3ccccc3s2)C1
InChIInChI=1S/C12H13N3S/c1-2-6-11-10(5-1)14-12(16-11)13-9-15-7-3-4-8-15/h1-6H,7-9H2,(H,13,14)
InChIKeyIJUCQVHTPAWSSN-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.54
Rot. Bonds3

About N-(2,5-dihydropyrrol-1-ylmethyl)-1,3-benzothiazol-2-amine

N-(2,5-dihydropyrrol-1-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 58513843) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is N-(2,5-dihydropyrrol-1-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(2,5-dihydropyrrol-1-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID58513843
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC NameN-(2,5-dihydropyrrol-1-ylmethyl)-1,3-benzothiazol-2-amine
SMILESC1=CCN(CNc2nc3ccccc3s2)C1
InChIInChI=1S/C12H13N3S/c1-2-6-11-10(5-1)14-12(16-11)13-9-15-7-3-4-8-15/h1-6H,7-9H2,(H,13,14)
InChIKeyIJUCQVHTPAWSSN-UHFFFAOYSA-N
XLogP2.54
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 60666991
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine
CID 79098958
N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 12741817
3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
CID 101455251
N-[(3-aminocyclobutyl)methyl]-1,3-benzothiazol-2-amine
CID 66005217
N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine
CID 37105021
N-(2-methyl-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 47283339
2-(1,3-benzothiazol-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 112683781
1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 54940995

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dihydropyrrol-1-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(2,5-dihydropyrrol-1-ylmethyl)-1,3-benzothiazol-2-amine (CID 58513843) is N-(2,5-dihydropyrrol-1-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(2,5-dihydropyrrol-1-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(2,5-dihydropyrrol-1-ylmethyl)-1,3-benzothiazol-2-amine is C1=CCN(CNc2nc3ccccc3s2)C1.
What is the InChIKey of N-(2,5-dihydropyrrol-1-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is IJUCQVHTPAWSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-2-6-11-10(5-1)14-12(16-11)13-9-15-7-3-4-8-15/h1-6H,7-9H2,(H,13,14).
What are the key properties of N-(2,5-dihydropyrrol-1-ylmethyl)-1,3-benzothiazol-2-amine?
N-(2,5-dihydropyrrol-1-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 231.32 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dihydropyrrol-1-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58513843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).