5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine

C16H15ClN2OS — CID 43674854

IUPAC5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine
SMILESCOc1ccc(C(C)Nc2c(Cl)ccc3scnc23)cc1
InChIInChI=1S/C16H15ClN2OS/c1-10(11-3-5-12(20-2)6-4-11)19-15-13(17)7-8-14-16(15)18-9-21-14/h3-10,19H,1-2H3
InChIKeyRJXLDKYMAUVLGE-UHFFFAOYSA-N
MW318.83 g/mol
LogP5.13
Rot. Bonds4

About 5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine

5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine (PubChem CID 43674854) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine
PubChem CID43674854
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine
SMILESCOc1ccc(C(C)Nc2c(Cl)ccc3scnc23)cc1
InChIInChI=1S/C16H15ClN2OS/c1-10(11-3-5-12(20-2)6-4-11)19-15-13(17)7-8-14-16(15)18-9-21-14/h3-10,19H,1-2H3
InChIKeyRJXLDKYMAUVLGE-UHFFFAOYSA-N
XLogP5.13
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.83
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine?
The IUPAC name of 5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine (CID 43674854) is 5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine is COc1ccc(C(C)Nc2c(Cl)ccc3scnc23)cc1.
What is the InChIKey of 5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine?
The InChIKey is RJXLDKYMAUVLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-10(11-3-5-12(20-2)6-4-11)19-15-13(17)7-8-14-16(15)18-9-21-14/h3-10,19H,1-2H3.
What are the key properties of 5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine?
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine has a molecular weight of 318.83 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43674854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).