4-(4-methoxyanilino)-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-3H-1,3-thiazol-2-one

C21H18N4O3S — CID 136887779

IUPAC4-(4-methoxyanilino)-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-3H-1,3-thiazol-2-one
SMILESCOc1ccc(Nc2[nH]c(=O)sc2C=C2C=NN=C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H18N4O3S/c1-27-16-7-3-13(4-8-16)19-14(12-22-25-19)11-18-20(24-21(26)29-18)23-15-5-9-17(28-2)10-6-15/h3-12,23H,1-2H3,(H,24,26)
InChIKeyJNDCGKYUGZNLRC-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.07
Rot. Bonds6

About 4-(4-methoxyanilino)-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-3H-1,3-thiazol-2-one

4-(4-methoxyanilino)-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-3H-1,3-thiazol-2-one (PubChem CID 136887779) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-(4-methoxyanilino)-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-3H-1,3-thiazol-2-one
PubChem CID136887779
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name4-(4-methoxyanilino)-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-3H-1,3-thiazol-2-one
SMILESCOc1ccc(Nc2[nH]c(=O)sc2C=C2C=NN=C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H18N4O3S/c1-27-16-7-3-13(4-8-16)19-14(12-22-25-19)11-18-20(24-21(26)29-18)23-15-5-9-17(28-2)10-6-15/h3-12,23H,1-2H3,(H,24,26)
InChIKeyJNDCGKYUGZNLRC-UHFFFAOYSA-N
XLogP4.07
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-methoxyanilino)-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3H-1,3-thiazol-2-one
CID 135782219
4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one
CID 137277299
4-(4-fluoroanilino)-5-[(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one
CID 136887838
5-[(E)-[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 135490733
6-hydroxy-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136612092
3-(4-methoxyphenyl)-4H-1,2,4-thiadiazol-5-one
CID 135697428
N-(4-methoxyphenyl)-4-phenylaniline
CID 57004376
5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one
CID 101076914
2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135491607
5-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 171391802
2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol
CID 137107291
6-[2-(4-methoxyanilino)-3H-benzimidazol-5-yl]-N-(4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 14666426

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-(4-methoxyanilino)-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-3H-1,3-thiazol-2-one (CID 136887779) is 4-(4-methoxyanilino)-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-(4-methoxyanilino)-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-(4-methoxyanilino)-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-3H-1,3-thiazol-2-one is COc1ccc(Nc2[nH]c(=O)sc2C=C2C=NN=C2c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-(4-methoxyanilino)-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is JNDCGKYUGZNLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-27-16-7-3-13(4-8-16)19-14(12-22-25-19)11-18-20(24-21(26)29-18)23-15-5-9-17(28-2)10-6-15/h3-12,23H,1-2H3,(H,24,26).
What are the key properties of 4-(4-methoxyanilino)-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-3H-1,3-thiazol-2-one?
4-(4-methoxyanilino)-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 406.47 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 136887779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).