(2,3-dimethoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine

C16H20N2O2S — CID 61332876

IUPAC(2,3-dimethoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
SMILESCOc1cccc(C(N)c2nc3c(s2)CCCC3)c1OC
InChIInChI=1S/C16H20N2O2S/c1-19-12-8-5-6-10(15(12)20-2)14(17)16-18-11-7-3-4-9-13(11)21-16/h5-6,8,14H,3-4,7,9,17H2,1-2H3
InChIKeyUWSDAPYLNRBJQO-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.09
Rot. Bonds4

About (2,3-dimethoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine

(2,3-dimethoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine (PubChem CID 61332876) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
PubChem CID61332876
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name(2,3-dimethoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
SMILESCOc1cccc(C(N)c2nc3c(s2)CCCC3)c1OC
InChIInChI=1S/C16H20N2O2S/c1-19-12-8-5-6-10(15(12)20-2)14(17)16-18-11-7-3-4-9-13(11)21-16/h5-6,8,14H,3-4,7,9,17H2,1-2H3
InChIKeyUWSDAPYLNRBJQO-UHFFFAOYSA-N
XLogP3.09
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The IUPAC name of (2,3-dimethoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine (CID 61332876) is (2,3-dimethoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine.
What is the SMILES notation for (2,3-dimethoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The canonical SMILES for (2,3-dimethoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine is COc1cccc(C(N)c2nc3c(s2)CCCC3)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The InChIKey is UWSDAPYLNRBJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-19-12-8-5-6-10(15(12)20-2)14(17)16-18-11-7-3-4-9-13(11)21-16/h5-6,8,14H,3-4,7,9,17H2,1-2H3.
What are the key properties of (2,3-dimethoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
(2,3-dimethoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine has a molecular weight of 304.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine is sourced from PubChem (CID 61332876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).