5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid

C17H20N2O3S2 — CID 119234181

IUPAC5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid
SMILESCc1nc(CSc2ccccc2C(=O)NCCCCC(=O)O)cs1
InChIInChI=1S/C17H20N2O3S2/c1-12-19-13(10-23-12)11-24-15-7-3-2-6-14(15)17(22)18-9-5-4-8-16(20)21/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,18,22)(H,20,21)
InChIKeyKTOTWHQYBXFSEY-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.73
Rot. Bonds9

About 5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid

5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid (PubChem CID 119234181) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid
PubChem CID119234181
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid
SMILESCc1nc(CSc2ccccc2C(=O)NCCCCC(=O)O)cs1
InChIInChI=1S/C17H20N2O3S2/c1-12-19-13(10-23-12)11-24-15-7-3-2-6-14(15)17(22)18-9-5-4-8-16(20)21/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,18,22)(H,20,21)
InChIKeyKTOTWHQYBXFSEY-UHFFFAOYSA-N
XLogP3.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241424
N-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 47140365
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 31309321
N-[2-(methylamino)propyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 120826597
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
N-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55506970
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide
CID 51326786
N-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 42030584
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55867348
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51339938
methyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate
CID 55964799

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid (CID 119234181) is 5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid is Cc1nc(CSc2ccccc2C(=O)NCCCCC(=O)O)cs1.
What is the InChIKey of 5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid?
The InChIKey is KTOTWHQYBXFSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-12-19-13(10-23-12)11-24-15-7-3-2-6-14(15)17(22)18-9-5-4-8-16(20)21/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid?
5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid has a molecular weight of 364.49 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 119234181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).