ethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate

C21H22FN5O3S — CID 143601198

IUPACethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate
SMILESC=C(/C=C(\C(=C)F)C(=O)OCC)NC(C)(C)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIInChI=1S/C21H22FN5O3S/c1-6-30-18(28)13(12(3)22)9-11(2)26-21(4,5)19(29)25-20-24-16-8-7-15-14(10-23-27-15)17(16)31-20/h7-10,26H,2-3,6H2,1,4-5H3,(H,23,27)(H,24,25,29)/b13-9+
InChIKeyAVNKNSBTSJRKTB-UKTHLTGXSA-N
MW443.50 g/mol
LogP3.97
Rot. Bonds8

About ethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate

ethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate (PubChem CID 143601198) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is ethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate
PubChem CID143601198
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Nameethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate
SMILESC=C(/C=C(\C(=C)F)C(=O)OCC)NC(C)(C)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIInChI=1S/C21H22FN5O3S/c1-6-30-18(28)13(12(3)22)9-11(2)26-21(4,5)19(29)25-20-24-16-8-7-15-14(10-23-27-15)17(16)31-20/h7-10,26H,2-3,6H2,1,4-5H3,(H,23,27)(H,24,25,29)/b13-9+
InChIKeyAVNKNSBTSJRKTB-UKTHLTGXSA-N
XLogP3.97
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate with MolForge

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Related Compounds

2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide
CID 143601140
2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide;ethyl 2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate
CID 157221472
2-(4-chloroanilino)-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)propanamide
CID 24769476
propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate
CID 88980352
2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide
CID 88980454
7-[(3Z)-4-(2-amino-5-methyl-1,3-thiazol-4-yl)buta-1,3-dien-2-yl]-3H-pyrazolo[4,5-f]quinoline-9-carboxylic acid
CID 155151820
ethyl 5-[(2-amino-2-methylpropanoyl)amino]-1H-pyrazole-4-carboxylate
CID 110479995
ethyl 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560961
2-phenyl-6H-pyrazolo[5,4-g][1,3]benzothiazole
CID 162412475
2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625153
diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate
CID 172703933
(2S)-N-[6-(5-ethynyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164718266

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate?
The IUPAC name of ethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate (CID 143601198) is ethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate?
The canonical SMILES for ethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate is C=C(/C=C(\C(=C)F)C(=O)OCC)NC(C)(C)C(=O)Nc1nc2ccc3[nH]ncc3c2s1.
What is the InChIKey of ethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate?
The InChIKey is AVNKNSBTSJRKTB-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-6-30-18(28)13(12(3)22)9-11(2)26-21(4,5)19(29)25-20-24-16-8-7-15-14(10-23-27-15)17(16)31-20/h7-10,26H,2-3,6H2,1,4-5H3,(H,23,27)(H,24,25,29)/b13-9+.
What are the key properties of ethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate?
ethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate has a molecular weight of 443.50 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate is sourced from PubChem (CID 143601198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).