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

C12H10N4OS3 — CID 18537138

IUPAC5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccno3)cs2)c(SC)s1
InChIInChI=1S/C12H10N4OS3/c1-18-12-6(4-9(20-12)10(13)14)11-16-7(5-19-11)8-2-3-15-17-8/h2-5H,1H3,(H3,13,14)
InChIKeyFXXBRXARHYHTSQ-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.53
Rot. Bonds4

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

5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide (PubChem CID 18537138) has the molecular formula C12H10N4OS3 and a molecular weight of 322.44 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
PubChem CID18537138
Molecular FormulaC12H10N4OS3
Molecular Weight322.44 g/mol
Exact Mass322.00
IUPAC Name5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccno3)cs2)c(SC)s1
InChIInChI=1S/C12H10N4OS3/c1-18-12-6(4-9(20-12)10(13)14)11-16-7(5-19-11)8-2-3-15-17-8/h2-5H,1H3,(H3,13,14)
InChIKeyFXXBRXARHYHTSQ-UHFFFAOYSA-N
XLogP3.53
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
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-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The IUPAC name of 5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide (CID 18537138) is 5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide.
What is the SMILES notation for 5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The canonical SMILES for 5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3ccno3)cs2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The InChIKey is FXXBRXARHYHTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS3/c1-18-12-6(4-9(20-12)10(13)14)11-16-7(5-19-11)8-2-3-15-17-8/h2-5H,1H3,(H3,13,14).
What are the key properties of 5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide has a molecular weight of 322.44 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 18537138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).