2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid

C18H17N3O3S2 — CID 70200021

IUPAC2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cccc(OC(C)C(=O)O)c3)cs2)c(C)s1
InChIInChI=1S/C18H17N3O3S2/c1-9(18(22)23)24-12-5-3-4-11(6-12)14-8-25-17(21-14)13-7-15(16(19)20)26-10(13)2/h3-9H,1-2H3,(H3,19,20)(H,22,23)
InChIKeyMYZKFUHGEDJFPF-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.98
Rot. Bonds6

About 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid

2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid (PubChem CID 70200021) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid
PubChem CID70200021
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cccc(OC(C)C(=O)O)c3)cs2)c(C)s1
InChIInChI=1S/C18H17N3O3S2/c1-9(18(22)23)24-12-5-3-4-11(6-12)14-8-25-17(21-14)13-7-15(16(19)20)26-10(13)2/h3-9H,1-2H3,(H3,19,20)(H,22,23)
InChIKeyMYZKFUHGEDJFPF-UHFFFAOYSA-N
XLogP3.98
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 18537094
N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide
CID 18537130
[1-[2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate
CID 70033553
5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide
CID 18537148
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-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid
CID 172833565
4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
CID 18537117
2-[3-(2-methylphenyl)phenoxy]propanoic acid
CID 82044805
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
5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
CID 18536922
3-ethyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboximidamide
CID 154122843

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid (CID 70200021) is 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid is [H]/N=C(\N)c1cc(-c2nc(-c3cccc(OC(C)C(=O)O)c3)cs2)c(C)s1.
What is the InChIKey of 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid?
The InChIKey is MYZKFUHGEDJFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-9(18(22)23)24-12-5-3-4-11(6-12)14-8-25-17(21-14)13-7-15(16(19)20)26-10(13)2/h3-9H,1-2H3,(H3,19,20)(H,22,23).
What are the key properties of 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid?
2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid has a molecular weight of 387.49 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid is sourced from PubChem (CID 70200021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).