5-methylsulfanyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide

C21H18N4OS3 — CID 10480047

IUPAC5-methylsulfanyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)c(SC)s1
InChIInChI=1S/C21H18N4OS3/c1-27-20-16(11-18(29-20)19(22)23)17-12-28-21(25-17)24-13-7-9-15(10-8-13)26-14-5-3-2-4-6-14/h2-12H,1H3,(H3,22,23)(H,24,25)
InChIKeyXRCYOZWXVWETRK-UHFFFAOYSA-N
MW438.60 g/mol
LogP6.41
Rot. Bonds7

About 5-methylsulfanyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide

5-methylsulfanyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide (PubChem CID 10480047) has the molecular formula C21H18N4OS3 and a molecular weight of 438.60 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methylsulfanyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide
PubChem CID10480047
Molecular FormulaC21H18N4OS3
Molecular Weight438.60 g/mol
Exact Mass438.06
IUPAC Name5-methylsulfanyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)c(SC)s1
InChIInChI=1S/C21H18N4OS3/c1-27-20-16(11-18(29-20)19(22)23)17-12-28-21(25-17)24-13-7-9-15(10-8-13)26-14-5-3-2-4-6-14/h2-12H,1H3,(H3,22,23)(H,24,25)
InChIKeyXRCYOZWXVWETRK-UHFFFAOYSA-N
XLogP6.41
TPSA84.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The IUPAC name of 5-methylsulfanyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide (CID 10480047) is 5-methylsulfanyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide.
What is the SMILES notation for 5-methylsulfanyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The canonical SMILES for 5-methylsulfanyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The InChIKey is XRCYOZWXVWETRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS3/c1-27-20-16(11-18(29-20)19(22)23)17-12-28-21(25-17)24-13-7-9-15(10-8-13)26-14-5-3-2-4-6-14/h2-12H,1H3,(H3,22,23)(H,24,25).
What are the key properties of 5-methylsulfanyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
5-methylsulfanyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide has a molecular weight of 438.60 g/mol, XLogP of 6.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 10480047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).