2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine

C16H17ClN2S2 — CID 103402602

IUPAC2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1nc2ccccc2s1)c1scc(C)c1Cl
InChIInChI=1S/C16H17ClN2S2/c1-3-18-12(16-15(17)10(2)9-20-16)8-14-19-11-6-4-5-7-13(11)21-14/h4-7,9,12,18H,3,8H2,1-2H3
InChIKeyRURDRTSAYILWST-UHFFFAOYSA-N
MW336.91 g/mol
LogP5.21
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine

2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine (PubChem CID 103402602) has the molecular formula C16H17ClN2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine
PubChem CID103402602
Molecular FormulaC16H17ClN2S2
Molecular Weight336.91 g/mol
Exact Mass336.05
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1nc2ccccc2s1)c1scc(C)c1Cl
InChIInChI=1S/C16H17ClN2S2/c1-3-18-12(16-15(17)10(2)9-20-16)8-14-19-11-6-4-5-7-13(11)21-14/h4-7,9,12,18H,3,8H2,1-2H3
InChIKeyRURDRTSAYILWST-UHFFFAOYSA-N
XLogP5.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.91
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(3-chlorothiophen-2-yl)-N-ethylethanamine
CID 80641097
2-(1,3-benzothiazol-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
CID 79977130
1-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 104770852
1-(3-chloro-4-methylthiophen-2-yl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylethanamine
CID 103406934
2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine
CID 82871636
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
1-(1,3-benzothiazol-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 43314741
2-(1,3-benzothiazol-2-yl)-1-(3-methylthiophen-2-yl)ethanamine
CID 43118621
1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-N-ethylethanamine
CID 43314747
1-(3-chloro-4-methylthiophen-2-yl)-2-cyclopropyl-N-ethylethanamine
CID 103406220
2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole
CID 66458930
2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol
CID 79818416

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine (CID 103402602) is 2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine is CCNC(Cc1nc2ccccc2s1)c1scc(C)c1Cl.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine?
The InChIKey is RURDRTSAYILWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S2/c1-3-18-12(16-15(17)10(2)9-20-16)8-14-19-11-6-4-5-7-13(11)21-14/h4-7,9,12,18H,3,8H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine?
2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine has a molecular weight of 336.91 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine is sourced from PubChem (CID 103402602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).