2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid

C17H16N3O3S3+ — CID 172833565

IUPAC2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid
SMILES[H]/N=C(\N)[s+]1ccc(-c2nc(-c3cccc(OCC(=O)O)c3)cs2)c1SC
InChIInChI=1S/C17H15N3O3S3/c1-24-16-12(5-6-26(16)17(18)19)15-20-13(9-25-15)10-3-2-4-11(7-10)23-8-14(21)22/h2-7,9H,8H2,1H3,(H3-,18,19,21,22)/p+1
InChIKeyVVNXXJLXBSJZCE-UHFFFAOYSA-O
MW406.53 g/mol
LogP4.15
Rot. Bonds7

About 2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid

2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid (PubChem CID 172833565) has the molecular formula C17H16N3O3S3+ and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid
PubChem CID172833565
Molecular FormulaC17H16N3O3S3+
Molecular Weight406.53 g/mol
Exact Mass406.03
IUPAC Name2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid
SMILES[H]/N=C(\N)[s+]1ccc(-c2nc(-c3cccc(OCC(=O)O)c3)cs2)c1SC
InChIInChI=1S/C17H15N3O3S3/c1-24-16-12(5-6-26(16)17(18)19)15-20-13(9-25-15)10-3-2-4-11(7-10)23-8-14(21)22/h2-7,9H,8H2,1H3,(H3-,18,19,21,22)/p+1
InChIKeyVVNXXJLXBSJZCE-UHFFFAOYSA-O
XLogP4.15
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide
CID 18537130
2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 158161658
1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid
CID 90953463
4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
CID 18537383
2-[3-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]phenoxy]acetic acid
CID 28864738
2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid
CID 70200021
2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 18537094
5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70157374
5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide
CID 18537148
2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 70133560
2-(3,5-dimethylphenoxy)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108738591
2-[3-(2-methylphenyl)phenoxy]acetic acid
CID 39346407

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid (CID 172833565) is 2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid is [H]/N=C(\N)[s+]1ccc(-c2nc(-c3cccc(OCC(=O)O)c3)cs2)c1SC.
What is the InChIKey of 2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid?
The InChIKey is VVNXXJLXBSJZCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15N3O3S3/c1-24-16-12(5-6-26(16)17(18)19)15-20-13(9-25-15)10-3-2-4-11(7-10)23-8-14(21)22/h2-7,9H,8H2,1H3,(H3-,18,19,21,22)/p+1.
What are the key properties of 2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid?
2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid has a molecular weight of 406.53 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 172833565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).