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

C12H11ClN4OS3 — CID 18537137

IUPAC5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc(-c2nc(-c3ccno3)cs2)c(SC)s1
InChIInChI=1S/C12H10N4OS3.ClH/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);1H
InChIKeyYNJYWQOZBISVAP-UHFFFAOYSA-N
MW358.90 g/mol
LogP3.95
Rot. Bonds4

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

5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride (PubChem CID 18537137) has the molecular formula C12H11ClN4OS3 and a molecular weight of 358.90 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Name5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride
PubChem CID18537137
Molecular FormulaC12H11ClN4OS3
Molecular Weight358.90 g/mol
Exact Mass357.98
IUPAC Name5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc(-c2nc(-c3ccno3)cs2)c(SC)s1
InChIInChI=1S/C12H10N4OS3.ClH/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);1H
InChIKeyYNJYWQOZBISVAP-UHFFFAOYSA-N
XLogP3.95
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.90
LogP ≤ 53.95
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;hydrochloride?
The IUPAC name of 5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride (CID 18537137) is 5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride.
What is the SMILES notation for 5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride?
The canonical SMILES for 5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride is Cl.[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;hydrochloride?
The InChIKey is YNJYWQOZBISVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS3.ClH/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);1H.
What are the key properties of 5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride?
5-methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride has a molecular weight of 358.90 g/mol, XLogP of 3.95, 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;hydrochloride is sourced from PubChem (CID 18537137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).