4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide

C17H15N3O2S3 — CID 18537190

IUPAC4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccc4c(c3)OCCO4)cs2)c(SC)s1
InChIInChI=1S/C17H15N3O2S3/c1-23-17-10(7-14(25-17)15(18)19)16-20-11(8-24-16)9-2-3-12-13(6-9)22-5-4-21-12/h2-3,6-8H,4-5H2,1H3,(H3,18,19)
InChIKeyIQHIAMAAHJGYDK-UHFFFAOYSA-N
MW389.53 g/mol
LogP4.32
Rot. Bonds4

About 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide

4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537190) has the molecular formula C17H15N3O2S3 and a molecular weight of 389.53 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18537190
Molecular FormulaC17H15N3O2S3
Molecular Weight389.53 g/mol
Exact Mass389.03
IUPAC Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccc4c(c3)OCCO4)cs2)c(SC)s1
InChIInChI=1S/C17H15N3O2S3/c1-23-17-10(7-14(25-17)15(18)19)16-20-11(8-24-16)9-2-3-12-13(6-9)22-5-4-21-12/h2-3,6-8H,4-5H2,1H3,(H3,18,19)
InChIKeyIQHIAMAAHJGYDK-UHFFFAOYSA-N
XLogP4.32
TPSA81.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 54.32
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-(3,4-Dimethoxyphenyl)-1,3-thiazol-2-amine
CID 332397
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-amine
CID 616435
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide
CID 2444242
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylthiazole
CID 2742348
[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
CID 2814903
2-[[2-(4-Ethoxy-3-methoxyphenyl)-4-thiazolyl]methylthio]-5-methyl-1,3,4-thiadiazole
CID 4875681
4-[4-(3-Methoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9822176
4-(4-Benzo[1,3]dioxol-5-yl-thiazol-2-yl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 10248900
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
5-Methylsulfanyl-4-(4-phenoxymethyl-thiazol-2-yl)-thiophene-2-carboxamidine
CID 18537342

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 18537190) is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3ccc4c(c3)OCCO4)cs2)c(SC)s1.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is IQHIAMAAHJGYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S3/c1-23-17-10(7-14(25-17)15(18)19)16-20-11(8-24-16)9-2-3-12-13(6-9)22-5-4-21-12/h2-3,6-8H,4-5H2,1H3,(H3,18,19).
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 389.53 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18537190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).