2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole

C16H15NS2 — CID 14762301

IUPAC2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole
SMILESCCSCc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H15NS2/c1-2-18-11-12-7-9-13(10-8-12)16-17-14-5-3-4-6-15(14)19-16/h3-10H,2,11H2,1H3
InChIKeyATHKSAOYPRYHDO-UHFFFAOYSA-N
MW285.44 g/mol
LogP5.22
Rot. Bonds4

About 2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole

2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole (PubChem CID 14762301) has the molecular formula C16H15NS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole
PubChem CID14762301
Molecular FormulaC16H15NS2
Molecular Weight285.44 g/mol
Exact Mass285.06
IUPAC Name2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole
SMILESCCSCc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H15NS2/c1-2-18-11-12-7-9-13(10-8-12)16-17-14-5-3-4-6-15(14)19-16/h3-10H,2,11H2,1H3
InChIKeyATHKSAOYPRYHDO-UHFFFAOYSA-N
XLogP5.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
4-(1,3-benzothiazol-2-yl)-N-ethylaniline
CID 83380375
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile
CID 14762304
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
CID 145349668
2-[5-[4-(1,3-benzothiazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 15192720
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
4-(1,3-benzothiazol-2-yl)-N,N-diethylbenzenesulfonamide
CID 3582989

Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole (CID 14762301) is 2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole is CCSCc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole?
The InChIKey is ATHKSAOYPRYHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS2/c1-2-18-11-12-7-9-13(10-8-12)16-17-14-5-3-4-6-15(14)19-16/h3-10H,2,11H2,1H3.
What are the key properties of 2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole?
2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole has a molecular weight of 285.44 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 14762301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).