2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid

C14H15N3O3S2 — CID 119242469

IUPAC2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)Cc1csc(-c2cccnc2)n1
InChIInChI=1S/C14H15N3O3S2/c18-12(16-4-5-21-9-13(19)20)6-11-8-22-14(17-11)10-2-1-3-15-7-10/h1-3,7-8H,4-6,9H2,(H,16,18)(H,19,20)
InChIKeyGLVFXNQDEFQVEZ-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.68
Rot. Bonds8

About 2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242469) has the molecular formula C14H15N3O3S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242469
Molecular FormulaC14H15N3O3S2
Molecular Weight337.43 g/mol
Exact Mass337.06
IUPAC Name2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)Cc1csc(-c2cccnc2)n1
InChIInChI=1S/C14H15N3O3S2/c18-12(16-4-5-21-9-13(19)20)6-11-8-22-14(17-11)10-2-1-3-15-7-10/h1-3,7-8H,4-6,9H2,(H,16,18)(H,19,20)
InChIKeyGLVFXNQDEFQVEZ-UHFFFAOYSA-N
XLogP1.68
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.68
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-acetamidoethyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 39084427
N-[2-(methylamino)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 119502386
N-[2-(benzenesulfonamido)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 78847266
N-[2-oxo-2-(propylamino)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 86911127
2-(2-pyridin-3-yl-1,3-thiazol-4-yl)-N-(4-pyrrolidin-1-ylbutyl)acetamide
CID 39084461
N-(pyridin-3-ylmethyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 39084438
N,N-diethyl-4-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]butanamide
CID 60513365
N-(3-butoxypropyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 134015193
N-(3,4-dimethylphenyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 9191701
N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 55720543
(2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694359
N-(3-acetamidophenyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51204752

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid (CID 119242469) is 2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)Cc1csc(-c2cccnc2)n1.
What is the InChIKey of 2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is GLVFXNQDEFQVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S2/c18-12(16-4-5-21-9-13(19)20)6-11-8-22-14(17-11)10-2-1-3-15-7-10/h1-3,7-8H,4-6,9H2,(H,16,18)(H,19,20).
What are the key properties of 2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 337.43 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).