2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid

C15H10F3N3O3S2 — CID 1224780

IUPAC2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid
SMILESC/C(SCC(=O)O)=C1/C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F
InChIInChI=1S/C15H10F3N3O3S2/c1-7(25-6-10(22)23)11-12(15(16,17)18)20-21(13(11)24)14-19-8-4-2-3-5-9(8)26-14/h2-5H,6H2,1H3,(H,22,23)/b11-7-
InChIKeyLGPBGRKBHQMCHG-XFFZJAGNSA-N
MW401.39 g/mol
LogP3.65
Rot. Bonds4

About 2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid

2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid (PubChem CID 1224780) has the molecular formula C15H10F3N3O3S2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid
PubChem CID1224780
Molecular FormulaC15H10F3N3O3S2
Molecular Weight401.39 g/mol
Exact Mass401.01
IUPAC Name2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid
SMILESC/C(SCC(=O)O)=C1/C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F
InChIInChI=1S/C15H10F3N3O3S2/c1-7(25-6-10(22)23)11-12(15(16,17)18)20-21(13(11)24)14-19-8-4-2-3-5-9(8)26-14/h2-5H,6H2,1H3,(H,22,23)/b11-7-
InChIKeyLGPBGRKBHQMCHG-XFFZJAGNSA-N
XLogP3.65
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one;hydrate
CID 175666858
(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one
CID 1417055
(4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one
CID 6175443
3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate
CID 7317519
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid
CID 9035794
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one
CID 4099025
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1114284
(3S)-2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol
CID 7329520
2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 171985739
4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid
CID 83854965
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid
CID 9035951

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid (CID 1224780) is 2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid is C/C(SCC(=O)O)=C1/C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F.
What is the InChIKey of 2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid?
The InChIKey is LGPBGRKBHQMCHG-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H10F3N3O3S2/c1-7(25-6-10(22)23)11-12(15(16,17)18)20-21(13(11)24)14-19-8-4-2-3-5-9(8)26-14/h2-5H,6H2,1H3,(H,22,23)/b11-7-.
What are the key properties of 2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid?
2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid has a molecular weight of 401.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid is sourced from PubChem (CID 1224780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).