2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid

C16H18N2O3S2 — CID 119205914

IUPAC2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1ccc(SCc2csc(C)n2)cc1
InChIInChI=1S/C16H18N2O3S2/c1-3-18(8-15(19)20)16(21)12-4-6-14(7-5-12)23-10-13-9-22-11(2)17-13/h4-7,9H,3,8,10H2,1-2H3,(H,19,20)
InChIKeyPRWCTBBWXCPUTO-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.29
Rot. Bonds7

About 2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid

2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid (PubChem CID 119205914) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid
PubChem CID119205914
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1ccc(SCc2csc(C)n2)cc1
InChIInChI=1S/C16H18N2O3S2/c1-3-18(8-15(19)20)16(21)12-4-6-14(7-5-12)23-10-13-9-22-11(2)17-13/h4-7,9H,3,8,10H2,1-2H3,(H,19,20)
InChIKeyPRWCTBBWXCPUTO-UHFFFAOYSA-N
XLogP3.29
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 31167511
2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241681
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55512658
N-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624877
N-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]acetamide
CID 4795879
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46603301
[2-(4-methylphenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 30344298
N-(3,5-dimethylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624321
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 43299423
N-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 119570008
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-phenoxyethyl)benzamide
CID 134024182
[4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 46551500

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid (CID 119205914) is 2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid is CCN(CC(=O)O)C(=O)c1ccc(SCc2csc(C)n2)cc1.
What is the InChIKey of 2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid?
The InChIKey is PRWCTBBWXCPUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-3-18(8-15(19)20)16(21)12-4-6-14(7-5-12)23-10-13-9-22-11(2)17-13/h4-7,9H,3,8,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid?
2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid has a molecular weight of 350.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 119205914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).