4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid

C15H15N3O4S2 — CID 22785097

IUPAC4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(SCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C15H15N3O4S2/c19-12(5-6-14(21)22)17-10-1-3-11(4-2-10)24-9-13(20)18-15-16-7-8-23-15/h1-4,7-8H,5-6,9H2,(H,17,19)(H,21,22)(H,16,18,20)
InChIKeyVGUQHZZSKKDDCV-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.68
Rot. Bonds8

About 4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid

4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid (PubChem CID 22785097) has the molecular formula C15H15N3O4S2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid
PubChem CID22785097
Molecular FormulaC15H15N3O4S2
Molecular Weight365.44 g/mol
Exact Mass365.05
IUPAC Name4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(SCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C15H15N3O4S2/c19-12(5-6-14(21)22)17-10-1-3-11(4-2-10)24-9-13(20)18-15-16-7-8-23-15/h1-4,7-8H,5-6,9H2,(H,17,19)(H,21,22)(H,16,18,20)
InChIKeyVGUQHZZSKKDDCV-UHFFFAOYSA-N
XLogP2.68
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid
CID 774064
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 19631448
4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786345
N-(3,4-dichlorophenyl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23822862
N-(4-ethylphenyl)-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetamide
CID 1412173
6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylhexanoic acid
CID 117098014
2-(3-pyrazol-1-ylpyrazin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 95919217
4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786329
(E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid
CID 18898789
N'-benzhydryl-N-(1,3-thiazol-2-yl)butanediamide
CID 23964431
N,N'-bis(1,3-thiazol-2-yl)decanediamide
CID 17080102
4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18898879

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid?
The IUPAC name of 4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid (CID 22785097) is 4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid is O=C(O)CCC(=O)Nc1ccc(SCC(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid?
The InChIKey is VGUQHZZSKKDDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S2/c19-12(5-6-14(21)22)17-10-1-3-11(4-2-10)24-9-13(20)18-15-16-7-8-23-15/h1-4,7-8H,5-6,9H2,(H,17,19)(H,21,22)(H,16,18,20).
What are the key properties of 4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid?
4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid has a molecular weight of 365.44 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid is sourced from PubChem (CID 22785097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).