2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole

C21H19N3S — CID 18224629

IUPAC2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole
SMILESCc1ccc2sc(/C=C/c3c(C)nn(-c4ccccc4)c3C)nc2c1
InChIInChI=1S/C21H19N3S/c1-14-9-11-20-19(13-14)22-21(25-20)12-10-18-15(2)23-24(16(18)3)17-7-5-4-6-8-17/h4-13H,1-3H3/b12-10+
InChIKeyMECNAZROCJYHGW-ZRDIBKRKSA-N
MW345.47 g/mol
LogP5.58
Rot. Bonds3

About 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole

2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole (PubChem CID 18224629) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole
PubChem CID18224629
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole
SMILESCc1ccc2sc(/C=C/c3c(C)nn(-c4ccccc4)c3C)nc2c1
InChIInChI=1S/C21H19N3S/c1-14-9-11-20-19(13-14)22-21(25-20)12-10-18-15(2)23-24(16(18)3)17-7-5-4-6-8-17/h4-13H,1-3H3/b12-10+
InChIKeyMECNAZROCJYHGW-ZRDIBKRKSA-N
XLogP5.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole
CID 170682224
3,5-dimethyl-1-phenyl-4-[(Z)-prop-1-enyl]pyrazole
CID 143867977
2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole
CID 52873594
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanimine
CID 67710570
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 169454458
N,N-dimethyl-4-[2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]aniline
CID 54266066
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555048
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile
CID 3771083
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78837252
3,7-dimethyl-1-phenylpyrazolo[4,3-b]quinoxaline
CID 15882579
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide
CID 51092268

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole (CID 18224629) is 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole is Cc1ccc2sc(/C=C/c3c(C)nn(-c4ccccc4)c3C)nc2c1.
What is the InChIKey of 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole?
The InChIKey is MECNAZROCJYHGW-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H19N3S/c1-14-9-11-20-19(13-14)22-21(25-20)12-10-18-15(2)23-24(16(18)3)17-7-5-4-6-8-17/h4-13H,1-3H3/b12-10+.
What are the key properties of 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole?
2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole has a molecular weight of 345.47 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole is sourced from PubChem (CID 18224629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).