5-methylsulfanyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-1,3-thiazol-4-yl]thiophene-2-carboximidamide

C21H16F3N5OS3 — CID 18536939

IUPAC5-methylsulfanyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-1,3-thiazol-4-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)c(SC)s1
InChIInChI=1S/C21H16F3N5OS3/c1-31-19-14(8-16(33-19)18(25)26)15-10-32-20(29-15)28-12-3-5-13(6-4-12)30-17-7-2-11(9-27-17)21(22,23)24/h2-10H,1H3,(H3,25,26)(H,28,29)
InChIKeyWUXORFQPVDBBOK-UHFFFAOYSA-N
MW507.59 g/mol
LogP6.83
Rot. Bonds7

About 5-methylsulfanyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-1,3-thiazol-4-yl]thiophene-2-carboximidamide

5-methylsulfanyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-1,3-thiazol-4-yl]thiophene-2-carboximidamide (PubChem CID 18536939) has the molecular formula C21H16F3N5OS3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-1,3-thiazol-4-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methylsulfanyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-1,3-thiazol-4-yl]thiophene-2-carboximidamide
PubChem CID18536939
Molecular FormulaC21H16F3N5OS3
Molecular Weight507.59 g/mol
Exact Mass507.05
IUPAC Name5-methylsulfanyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-1,3-thiazol-4-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)c(SC)s1
InChIInChI=1S/C21H16F3N5OS3/c1-31-19-14(8-16(33-19)18(25)26)15-10-32-20(29-15)28-12-3-5-13(6-4-12)30-17-7-2-11(9-27-17)21(22,23)24/h2-10H,1H3,(H3,25,26)(H,28,29)
InChIKeyWUXORFQPVDBBOK-UHFFFAOYSA-N
XLogP6.83
TPSA96.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The IUPAC name of 5-methylsulfanyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-1,3-thiazol-4-yl]thiophene-2-carboximidamide (CID 18536939) is 5-methylsulfanyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-1,3-thiazol-4-yl]thiophene-2-carboximidamide.
What is the SMILES notation for 5-methylsulfanyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The canonical SMILES for 5-methylsulfanyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-1,3-thiazol-4-yl]thiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The InChIKey is WUXORFQPVDBBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5OS3/c1-31-19-14(8-16(33-19)18(25)26)15-10-32-20(29-15)28-12-3-5-13(6-4-12)30-17-7-2-11(9-27-17)21(22,23)24/h2-10H,1H3,(H3,25,26)(H,28,29).
What are the key properties of 5-methylsulfanyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
5-methylsulfanyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-1,3-thiazol-4-yl]thiophene-2-carboximidamide has a molecular weight of 507.59 g/mol, XLogP of 6.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-1,3-thiazol-4-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 18536939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).