3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid

C14H15N3O3S3 — CID 167987437

IUPAC3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)c1cnc(-c2cccnc2)s1
InChIInChI=1S/C14H15N3O3S3/c18-12(19)3-6-21-22-7-5-16-13(20)11-9-17-14(23-11)10-2-1-4-15-8-10/h1-2,4,8-9H,3,5-7H2,(H,16,20)(H,18,19)
InChIKeyWBQXWJFKTDRDTM-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.79
Rot. Bonds9

About 3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid

3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid (PubChem CID 167987437) has the molecular formula C14H15N3O3S3 and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
PubChem CID167987437
Molecular FormulaC14H15N3O3S3
Molecular Weight369.49 g/mol
Exact Mass369.03
IUPAC Name3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)c1cnc(-c2cccnc2)s1
InChIInChI=1S/C14H15N3O3S3/c18-12(19)3-6-21-22-7-5-16-13(20)11-9-17-14(23-11)10-2-1-4-15-8-10/h1-2,4,8-9H,3,5-7H2,(H,16,20)(H,18,19)
InChIKeyWBQXWJFKTDRDTM-UHFFFAOYSA-N
XLogP2.79
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-3-yl-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 58236218
6-[(2-phenyl-1,3-thiazole-5-carbonyl)amino]hexanoic acid
CID 119219821
3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166425025
(2S)-3-phenyl-2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 167982530
N-[2-(ethylamino)ethyl]-2-phenyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119509156
2-(2-pyridin-3-yl-1,3-thiazol-5-yl)acetic acid
CID 82286214
N-(3-aminobutyl)-2-phenyl-1,3-thiazole-5-carboxamide
CID 119499312
N-[2-(ethylamino)ethyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 119505049
N-[2-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-2-oxoethyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 167751626
3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 166424930
N-ethyl-N-methoxy-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 58236291
2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242469

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid (CID 167987437) is 3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid is O=C(O)CCSSCCNC(=O)c1cnc(-c2cccnc2)s1.
What is the InChIKey of 3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The InChIKey is WBQXWJFKTDRDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S3/c18-12(19)3-6-21-22-7-5-16-13(20)11-9-17-14(23-11)10-2-1-4-15-8-10/h1-2,4,8-9H,3,5-7H2,(H,16,20)(H,18,19).
What are the key properties of 3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid has a molecular weight of 369.49 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 167987437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).