methyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate

C18H19N3O4S — CID 7008253

IUPACmethyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate
SMILESCCOC(CC)=c1c(=O)n(-c2nc3ccccc3s2)[nH]/c1=C\C(=O)OC
InChIInChI=1S/C18H19N3O4S/c1-4-13(25-5-2)16-12(10-15(22)24-3)20-21(17(16)23)18-19-11-8-6-7-9-14(11)26-18/h6-10,20H,4-5H2,1-3H3/b12-10-,16-13?
InChIKeyVFRUVKMLRLCGSU-OLCLKKRKSA-N
MW373.43 g/mol
LogP1.28
Rot. Bonds5

About methyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate

methyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate (PubChem CID 7008253) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate
PubChem CID7008253
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Namemethyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate
SMILESCCOC(CC)=c1c(=O)n(-c2nc3ccccc3s2)[nH]/c1=C\C(=O)OC
InChIInChI=1S/C18H19N3O4S/c1-4-13(25-5-2)16-12(10-15(22)24-3)20-21(17(16)23)18-19-11-8-6-7-9-14(11)26-18/h6-10,20H,4-5H2,1-3H3/b12-10-,16-13?
InChIKeyVFRUVKMLRLCGSU-OLCLKKRKSA-N
XLogP1.28
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate with MolForge

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Related Compounds

methyl 2-[4-[(E)-N-acetamido-C-ethylcarbonimidoyl]-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135899432
2-(1,3-benzothiazol-2-yl)-4-[1-(3-fluoroanilino)ethylidene]-5-propylidenepyrazolidin-3-one
CID 7007178
methyl (2Z)-2-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-oxo-3aH-imidazo[1,2-a]quinolin-1-ylidene]acetate
CID 122208667
2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one
CID 137214947
ethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate
CID 135403500
2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
CID 115371955
dimethyl 1-(1,3-benzothiazol-2-yl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 139222065
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135644459
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135747457
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135414944
2-(1,3-benzothiazol-2-yl)-4-ethyl-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 17020021
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 135512909

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate (CID 7008253) is methyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate is CCOC(CC)=c1c(=O)n(-c2nc3ccccc3s2)[nH]/c1=C\C(=O)OC.
What is the InChIKey of methyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate?
The InChIKey is VFRUVKMLRLCGSU-OLCLKKRKSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-4-13(25-5-2)16-12(10-15(22)24-3)20-21(17(16)23)18-19-11-8-6-7-9-14(11)26-18/h6-10,20H,4-5H2,1-3H3/b12-10-,16-13?.
What are the key properties of methyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate?
methyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate has a molecular weight of 373.43 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate is sourced from PubChem (CID 7008253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).