1-[(3E)-3-(1,3-benzothiazol-2-ylimino)-5-(3-hydroxy-4-methoxyphenyl)pyrazolidin-1-yl]ethanone

C19H18N4O3S — CID 135924374

IUPAC1-[(3E)-3-(1,3-benzothiazol-2-ylimino)-5-(3-hydroxy-4-methoxyphenyl)pyrazolidin-1-yl]ethanone
SMILESCOc1ccc(C2C/C(=N\c3nc4ccccc4s3)NN2C(C)=O)cc1O
InChIInChI=1S/C19H18N4O3S/c1-11(24)23-14(12-7-8-16(26-2)15(25)9-12)10-18(22-23)21-19-20-13-5-3-4-6-17(13)27-19/h3-9,14,25H,10H2,1-2H3,(H,20,21,22)
InChIKeyCUMPAINCDZCEKD-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.54
Rot. Bonds3

About 1-[(3E)-3-(1,3-benzothiazol-2-ylimino)-5-(3-hydroxy-4-methoxyphenyl)pyrazolidin-1-yl]ethanone

1-[(3E)-3-(1,3-benzothiazol-2-ylimino)-5-(3-hydroxy-4-methoxyphenyl)pyrazolidin-1-yl]ethanone (PubChem CID 135924374) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 1-[(3E)-3-(1,3-benzothiazol-2-ylimino)-5-(3-hydroxy-4-methoxyphenyl)pyrazolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3E)-3-(1,3-benzothiazol-2-ylimino)-5-(3-hydroxy-4-methoxyphenyl)pyrazolidin-1-yl]ethanone
PubChem CID135924374
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name1-[(3E)-3-(1,3-benzothiazol-2-ylimino)-5-(3-hydroxy-4-methoxyphenyl)pyrazolidin-1-yl]ethanone
SMILESCOc1ccc(C2C/C(=N\c3nc4ccccc4s3)NN2C(C)=O)cc1O
InChIInChI=1S/C19H18N4O3S/c1-11(24)23-14(12-7-8-16(26-2)15(25)9-12)10-18(22-23)21-19-20-13-5-3-4-6-17(13)27-19/h3-9,14,25H,10H2,1-2H3,(H,20,21,22)
InChIKeyCUMPAINCDZCEKD-UHFFFAOYSA-N
XLogP3.54
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol
CID 137184565
1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 8721763
1-[(3E)-5-(4-hydroxyphenyl)-3-[[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]imino]pyrazolidin-1-yl]ethanone
CID 135454957
(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135930954
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
3-[(Z)-[1-acetyl-5-(4-hydroxyphenyl)pyrazolidin-3-ylidene]amino]-2-methylquinazolin-4-one
CID 135440650
4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 18147700
1-[(3R)-3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 100670398
1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 42536732
1-[5-(2,4-dimethoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75457485
N-(1,3-benzothiazol-2-yl)-N'-[(3-hydroxy-4-methoxyphenyl)methylideneamino]oxamide
CID 3733845
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 9135005

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-(1,3-benzothiazol-2-ylimino)-5-(3-hydroxy-4-methoxyphenyl)pyrazolidin-1-yl]ethanone?
The IUPAC name of 1-[(3E)-3-(1,3-benzothiazol-2-ylimino)-5-(3-hydroxy-4-methoxyphenyl)pyrazolidin-1-yl]ethanone (CID 135924374) is 1-[(3E)-3-(1,3-benzothiazol-2-ylimino)-5-(3-hydroxy-4-methoxyphenyl)pyrazolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3E)-3-(1,3-benzothiazol-2-ylimino)-5-(3-hydroxy-4-methoxyphenyl)pyrazolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3E)-3-(1,3-benzothiazol-2-ylimino)-5-(3-hydroxy-4-methoxyphenyl)pyrazolidin-1-yl]ethanone is COc1ccc(C2C/C(=N\c3nc4ccccc4s3)NN2C(C)=O)cc1O.
What is the InChIKey of 1-[(3E)-3-(1,3-benzothiazol-2-ylimino)-5-(3-hydroxy-4-methoxyphenyl)pyrazolidin-1-yl]ethanone?
The InChIKey is CUMPAINCDZCEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-11(24)23-14(12-7-8-16(26-2)15(25)9-12)10-18(22-23)21-19-20-13-5-3-4-6-17(13)27-19/h3-9,14,25H,10H2,1-2H3,(H,20,21,22).
What are the key properties of 1-[(3E)-3-(1,3-benzothiazol-2-ylimino)-5-(3-hydroxy-4-methoxyphenyl)pyrazolidin-1-yl]ethanone?
1-[(3E)-3-(1,3-benzothiazol-2-ylimino)-5-(3-hydroxy-4-methoxyphenyl)pyrazolidin-1-yl]ethanone has a molecular weight of 382.45 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-(1,3-benzothiazol-2-ylimino)-5-(3-hydroxy-4-methoxyphenyl)pyrazolidin-1-yl]ethanone is sourced from PubChem (CID 135924374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).