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

C21H18N4OS2 — CID 18537116

IUPAC5-methyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)c(C)s1
InChIInChI=1S/C21H18N4OS2/c1-13-17(11-19(28-13)20(22)23)18-12-27-21(25-18)24-14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h2-12H,1H3,(H3,22,23)(H,24,25)
InChIKeyBPTSLRVJHZVZJK-UHFFFAOYSA-N
MW406.54 g/mol
LogP6.00
Rot. Bonds6

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

5-methyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide (PubChem CID 18537116) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 5-methyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide
PubChem CID18537116
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name5-methyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)c(C)s1
InChIInChI=1S/C21H18N4OS2/c1-13-17(11-19(28-13)20(22)23)18-12-27-21(25-18)24-14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h2-12H,1H3,(H3,22,23)(H,24,25)
InChIKeyBPTSLRVJHZVZJK-UHFFFAOYSA-N
XLogP6.00
TPSA84.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.54
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The IUPAC name of 5-methyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide (CID 18537116) is 5-methyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide.
What is the SMILES notation for 5-methyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The canonical SMILES for 5-methyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)c(C)s1.
What is the InChIKey of 5-methyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The InChIKey is BPTSLRVJHZVZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-13-17(11-19(28-13)20(22)23)18-12-27-21(25-18)24-14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h2-12H,1H3,(H3,22,23)(H,24,25).
What are the key properties of 5-methyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
5-methyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide has a molecular weight of 406.54 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-(4-phenoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 18537116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).