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

C16H18N2O3S3 — CID 119241681

IUPAC2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
SMILESCc1nc(CSc2ccc(C(=O)NCCSCC(=O)O)cc2)cs1
InChIInChI=1S/C16H18N2O3S3/c1-11-18-13(8-23-11)9-24-14-4-2-12(3-5-14)16(21)17-6-7-22-10-15(19)20/h2-5,8H,6-7,9-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyMIAFPXBDOPNVNF-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.29
Rot. Bonds9

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

2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241681) has the molecular formula C16H18N2O3S3 and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241681
Molecular FormulaC16H18N2O3S3
Molecular Weight382.53 g/mol
Exact Mass382.05
IUPAC Name2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
SMILESCc1nc(CSc2ccc(C(=O)NCCSCC(=O)O)cc2)cs1
InChIInChI=1S/C16H18N2O3S3/c1-11-18-13(8-23-11)9-24-14-4-2-12(3-5-14)16(21)17-6-7-22-10-15(19)20/h2-5,8H,6-7,9-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyMIAFPXBDOPNVNF-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'}

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Related Compounds

N-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624877
2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241424
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-phenoxyethyl)benzamide
CID 134024182
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 35410995
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)benzamide
CID 119392239
2-[2-[[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242448
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 31115911
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55512658
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46603301
N-(3,5-dimethylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624321
N-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 31065605
2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid
CID 119205914

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid (CID 119241681) is 2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid is Cc1nc(CSc2ccc(C(=O)NCCSCC(=O)O)cc2)cs1.
What is the InChIKey of 2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is MIAFPXBDOPNVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S3/c1-11-18-13(8-23-11)9-24-14-4-2-12(3-5-14)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-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[4-[(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-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).