3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline

C15H13ClN2OS — CID 79511098

IUPAC3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline
SMILESCOc1ccc2nc(CNc3cccc(Cl)c3)sc2c1
InChIInChI=1S/C15H13ClN2OS/c1-19-12-5-6-13-14(8-12)20-15(18-13)9-17-11-4-2-3-10(16)7-11/h2-8,17H,9H2,1H3
InChIKeyDKSIPXXCPNWPAZ-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.57
Rot. Bonds4

About 3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline

3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline (PubChem CID 79511098) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline
PubChem CID79511098
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline
SMILESCOc1ccc2nc(CNc3cccc(Cl)c3)sc2c1
InChIInChI=1S/C15H13ClN2OS/c1-19-12-5-6-13-14(8-12)20-15(18-13)9-17-11-4-2-3-10(16)7-11/h2-8,17H,9H2,1H3
InChIKeyDKSIPXXCPNWPAZ-UHFFFAOYSA-N
XLogP4.57
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline (CID 79511098) is 3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline is COc1ccc2nc(CNc3cccc(Cl)c3)sc2c1.
What is the InChIKey of 3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline?
The InChIKey is DKSIPXXCPNWPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-19-12-5-6-13-14(8-12)20-15(18-13)9-17-11-4-2-3-10(16)7-11/h2-8,17H,9H2,1H3.
What are the key properties of 3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline?
3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline has a molecular weight of 304.80 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline is sourced from PubChem (CID 79511098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).