6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine

C21H21N3S2 — CID 108771426

IUPAC6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESCCc1ccc2nc(NCCc3ccc(-c4csc(C)n4)cc3)sc2c1
InChIInChI=1S/C21H21N3S2/c1-3-15-6-9-18-20(12-15)26-21(24-18)22-11-10-16-4-7-17(8-5-16)19-13-25-14(2)23-19/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,24)
InChIKeyUTEMAOWWXXLHED-UHFFFAOYSA-N
MW379.55 g/mol
LogP5.95
Rot. Bonds6

About 6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine

6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine (PubChem CID 108771426) has the molecular formula C21H21N3S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine
PubChem CID108771426
Molecular FormulaC21H21N3S2
Molecular Weight379.55 g/mol
Exact Mass379.12
IUPAC Name6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESCCc1ccc2nc(NCCc3ccc(-c4csc(C)n4)cc3)sc2c1
InChIInChI=1S/C21H21N3S2/c1-3-15-6-9-18-20(12-15)26-21(24-18)22-11-10-16-4-7-17(8-5-16)19-13-25-14(2)23-19/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,24)
InChIKeyUTEMAOWWXXLHED-UHFFFAOYSA-N
XLogP5.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine
CID 108775753
4-(4-ethylphenyl)-2-methyl-1,3-thiazole
CID 19240269
2-methyl-6-(4-methylphenyl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 108771421
6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106049310
2-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 106035818
3-chloro-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]quinoxalin-2-amine
CID 108771451
4-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 16568166
2-methyl-4-[4-(2-phenylethyl)phenyl]-1,3-thiazole
CID 174868608
6-ethylsulfanyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 82548837
N-(4,6-dimethylpyrimidin-2-yl)-6-ethyl-1,3-benzothiazol-2-amine
CID 108778357
4-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]phenol
CID 63231374
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazole-6-carboxamide
CID 9292042

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine (CID 108771426) is 6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine is CCc1ccc2nc(NCCc3ccc(-c4csc(C)n4)cc3)sc2c1.
What is the InChIKey of 6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is UTEMAOWWXXLHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S2/c1-3-15-6-9-18-20(12-15)26-21(24-18)22-11-10-16-4-7-17(8-5-16)19-13-25-14(2)23-19/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,24).
What are the key properties of 6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine?
6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 379.55 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108771426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).