4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide

C16H13N3O2S3 — CID 10248900

IUPAC4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccc4c(c3)OCO4)cs2)c(SC)s1
InChIInChI=1S/C16H13N3O2S3/c1-22-16-9(5-13(24-16)14(17)18)15-19-10(6-23-15)8-2-3-11-12(4-8)21-7-20-11/h2-6H,7H2,1H3,(H3,17,18)
InChIKeyONJMNFUCIIFBMG-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.27
Rot. Bonds4

About 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide

4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 10248900) has the molecular formula C16H13N3O2S3 and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID10248900
Molecular FormulaC16H13N3O2S3
Molecular Weight375.50 g/mol
Exact Mass375.02
IUPAC Name4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccc4c(c3)OCO4)cs2)c(SC)s1
InChIInChI=1S/C16H13N3O2S3/c1-22-16-9(5-13(24-16)14(17)18)15-19-10(6-23-15)8-2-3-11-12(4-8)21-7-20-11/h2-6H,7H2,1H3,(H3,17,18)
InChIKeyONJMNFUCIIFBMG-UHFFFAOYSA-N
XLogP4.27
TPSA81.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.27
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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Related Compounds

4-Benzo(1,3)dioxol-5-yl-thiazol-2-ylamine
CID 727580
4-[4-(3-Methoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9822176
4-[4-(4-Methoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537037
4-[4-(2-Methoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537198
4-[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537289
2-[4-(1,3-Benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenyl-2,4-pentadienenitrile
CID 1352093
4-(3,4-Dimethoxyphenyl)-2-thiophen-2-ylthiazole
CID 2507089
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole
CID 6223806
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 6273043
4-[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-5-methyl-thiophene-2-carboxamidine
CID 44363891
4-(3,4-Dimethoxyphenyl)-2-methyl-1,3-thiazole
CID 332398
4-(1,3-Benzodioxol-5-yl)-2-methyl-1,3-thiazole
CID 2548441

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 10248900) is 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3ccc4c(c3)OCO4)cs2)c(SC)s1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is ONJMNFUCIIFBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S3/c1-22-16-9(5-13(24-16)14(17)18)15-19-10(6-23-15)8-2-3-11-12(4-8)21-7-20-11/h2-6H,7H2,1H3,(H3,17,18).
What are the key properties of 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 375.50 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 10248900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).