2-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanylmethyl]cyclopropyl]acetic acid

C15H17NO4S — CID 65444105

IUPAC2-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C15H17NO4S/c17-13(18)9-15(5-6-15)10-21-8-7-16-11-3-1-2-4-12(11)20-14(16)19/h1-4H,5-10H2,(H,17,18)
InChIKeyRHAIZHUXUPIAMZ-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.58
Rot. Bonds7

About 2-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65444105) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65444105
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C15H17NO4S/c17-13(18)9-15(5-6-15)10-21-8-7-16-11-3-1-2-4-12(11)20-14(16)19/h1-4H,5-10H2,(H,17,18)
InChIKeyRHAIZHUXUPIAMZ-UHFFFAOYSA-N
XLogP2.58
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one
CID 66114976
1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid
CID 81167448
3-[cyclopropyl-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]amino]propanoic acid
CID 60838868
3-(5-bromopentyl)-1,3-benzoxazol-2-one
CID 24806895
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
(4aS,8aS)-1-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134706915
(3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137343833
N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 18195767
1-[(1-hydroxycycloheptyl)methyl]-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
CID 111426876
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 2799290

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanylmethyl]cyclopropyl]acetic acid (CID 65444105) is 2-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCCn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 2-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is RHAIZHUXUPIAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c17-13(18)9-15(5-6-15)10-21-8-7-16-11-3-1-2-4-12(11)20-14(16)19/h1-4H,5-10H2,(H,17,18).
What are the key properties of 2-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 307.37 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65444105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).