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

C15H17ClN2OS — CID 65026757

IUPAC(3-chloro-4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
SMILESCOc1ccc(C(N)c2nc3c(s2)CCCC3)cc1Cl
InChIInChI=1S/C15H17ClN2OS/c1-19-12-7-6-9(8-10(12)16)14(17)15-18-11-4-2-3-5-13(11)20-15/h6-8,14H,2-5,17H2,1H3
InChIKeyYCYITADVIMFLLE-UHFFFAOYSA-N
MW308.83 g/mol
LogP3.73
Rot. Bonds3

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

(3-chloro-4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine (PubChem CID 65026757) has the molecular formula C15H17ClN2OS and a molecular weight of 308.83 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
PubChem CID65026757
Molecular FormulaC15H17ClN2OS
Molecular Weight308.83 g/mol
Exact Mass308.08
IUPAC Name(3-chloro-4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
SMILESCOc1ccc(C(N)c2nc3c(s2)CCCC3)cc1Cl
InChIInChI=1S/C15H17ClN2OS/c1-19-12-7-6-9(8-10(12)16)14(17)15-18-11-4-2-3-5-13(11)20-15/h6-8,14H,2-5,17H2,1H3
InChIKeyYCYITADVIMFLLE-UHFFFAOYSA-N
XLogP3.73
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The IUPAC name of (3-chloro-4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine (CID 65026757) is (3-chloro-4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The canonical SMILES for (3-chloro-4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine is COc1ccc(C(N)c2nc3c(s2)CCCC3)cc1Cl.
What is the InChIKey of (3-chloro-4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The InChIKey is YCYITADVIMFLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2OS/c1-19-12-7-6-9(8-10(12)16)14(17)15-18-11-4-2-3-5-13(11)20-15/h6-8,14H,2-5,17H2,1H3.
What are the key properties of (3-chloro-4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
(3-chloro-4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine has a molecular weight of 308.83 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine is sourced from PubChem (CID 65026757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).