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

C16H18N2O3S3 — CID 119241424

IUPAC2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
SMILESCc1nc(CSc2ccccc2C(=O)NCCSCC(=O)O)cs1
InChIInChI=1S/C16H18N2O3S3/c1-11-18-12(8-23-11)9-24-14-5-3-2-4-13(14)16(21)17-6-7-22-10-15(19)20/h2-5,8H,6-7,9-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyBAHRVTYGOAJSJE-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.29
Rot. Bonds9

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

2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241424) has the molecular formula C16H18N2O3S3 and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241424
Molecular FormulaC16H18N2O3S3
Molecular Weight382.53 g/mol
Exact Mass382.05
IUPAC Name2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
SMILESCc1nc(CSc2ccccc2C(=O)NCCSCC(=O)O)cs1
InChIInChI=1S/C16H18N2O3S3/c1-11-18-12(8-23-11)9-24-14-5-3-2-4-13(14)16(21)17-6-7-22-10-15(19)20/h2-5,8H,6-7,9-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyBAHRVTYGOAJSJE-UHFFFAOYSA-N
XLogP3.29
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 31309321
5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid
CID 119234181
N-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 47140365
N-[2-(methylamino)propyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 120826597
2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241681
N-(2-amino-2-ethylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride
CID 119639859
N-(1-hydroxypropan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 78857346
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide
CID 51326786
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 60553708
N-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 42030584
N-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55506970
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55867348

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid (CID 119241424) is 2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid is Cc1nc(CSc2ccccc2C(=O)NCCSCC(=O)O)cs1.
What is the InChIKey of 2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is BAHRVTYGOAJSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S3/c1-11-18-12(8-23-11)9-24-14-5-3-2-4-13(14)16(21)17-6-7-22-10-15(19)20/h2-5,8H,6-7,9-10H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 382.53 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).