2-[4-methylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-7,7a-dihydrothieno[3,4-d]pyridazin-1-yl]acetic acid

C18H14F3N3O2S2 — CID 162617741

IUPAC2-[4-methylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-7,7a-dihydrothieno[3,4-d]pyridazin-1-yl]acetic acid
SMILESC=C1C2=CSCC2C(CC(=O)O)=NN1Cc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C18H14F3N3O2S2/c1-9-11-7-27-8-12(11)13(5-17(25)26)23-24(9)6-16-22-14-4-10(18(19,20)21)2-3-15(14)28-16/h2-4,7,12H,1,5-6,8H2,(H,25,26)
InChIKeyWAQIZKFVYXHHRF-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.72
Rot. Bonds4

About 2-[4-methylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-7,7a-dihydrothieno[3,4-d]pyridazin-1-yl]acetic acid

2-[4-methylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-7,7a-dihydrothieno[3,4-d]pyridazin-1-yl]acetic acid (PubChem CID 162617741) has the molecular formula C18H14F3N3O2S2 and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-[4-methylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-7,7a-dihydrothieno[3,4-d]pyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-7,7a-dihydrothieno[3,4-d]pyridazin-1-yl]acetic acid
PubChem CID162617741
Molecular FormulaC18H14F3N3O2S2
Molecular Weight425.46 g/mol
Exact Mass425.05
IUPAC Name2-[4-methylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-7,7a-dihydrothieno[3,4-d]pyridazin-1-yl]acetic acid
SMILESC=C1C2=CSCC2C(CC(=O)O)=NN1Cc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C18H14F3N3O2S2/c1-9-11-7-27-8-12(11)13(5-17(25)26)23-24(9)6-16-22-14-4-10(18(19,20)21)2-3-15(14)28-16/h2-4,7,12H,1,5-6,8H2,(H,25,26)
InChIKeyWAQIZKFVYXHHRF-UHFFFAOYSA-N
XLogP4.72
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
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2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid
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2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid
CID 19782677
5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid
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2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium
CID 158668690
2-(2-piperidin-4-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole
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1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol
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2-[(2-bromo-4-nitroimidazol-1-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazole
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CID 155821832
1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one
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[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate
CID 174767325
2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-methylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-7,7a-dihydrothieno[3,4-d]pyridazin-1-yl]acetic acid?
The IUPAC name of 2-[4-methylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-7,7a-dihydrothieno[3,4-d]pyridazin-1-yl]acetic acid (CID 162617741) is 2-[4-methylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-7,7a-dihydrothieno[3,4-d]pyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-methylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-7,7a-dihydrothieno[3,4-d]pyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-methylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-7,7a-dihydrothieno[3,4-d]pyridazin-1-yl]acetic acid is C=C1C2=CSCC2C(CC(=O)O)=NN1Cc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 2-[4-methylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-7,7a-dihydrothieno[3,4-d]pyridazin-1-yl]acetic acid?
The InChIKey is WAQIZKFVYXHHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S2/c1-9-11-7-27-8-12(11)13(5-17(25)26)23-24(9)6-16-22-14-4-10(18(19,20)21)2-3-15(14)28-16/h2-4,7,12H,1,5-6,8H2,(H,25,26).
What are the key properties of 2-[4-methylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-7,7a-dihydrothieno[3,4-d]pyridazin-1-yl]acetic acid?
2-[4-methylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-7,7a-dihydrothieno[3,4-d]pyridazin-1-yl]acetic acid has a molecular weight of 425.46 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-7,7a-dihydrothieno[3,4-d]pyridazin-1-yl]acetic acid is sourced from PubChem (CID 162617741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).