2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-1,3-oxazole;2-sulfanylpropanoic acid

C19H18ClNO3S — CID 21409014

IUPAC2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-1,3-oxazole;2-sulfanylpropanoic acid
SMILESCC(S)C(=O)O.Cc1ccc(-c2cocn2)cc1.Clc1cc2ccc1=2
InChIInChI=1S/C10H9NO.C6H3Cl.C3H6O2S/c1-8-2-4-9(5-3-8)10-6-12-7-11-10;7-6-3-4-1-2-5(4)6;1-2(6)3(4)5/h2-7H,1H3;1-3H;2,6H,1H3,(H,4,5)
InChIKeyGGBFCVLCBOWPOD-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.98
Rot. Bonds2

About 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-1,3-oxazole;2-sulfanylpropanoic acid

2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-1,3-oxazole;2-sulfanylpropanoic acid (PubChem CID 21409014) has the molecular formula C19H18ClNO3S and a molecular weight of 375.88 g/mol. Its IUPAC name is 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-1,3-oxazole;2-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-1,3-oxazole;2-sulfanylpropanoic acid
PubChem CID21409014
Molecular FormulaC19H18ClNO3S
Molecular Weight375.88 g/mol
Exact Mass375.07
IUPAC Name2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-1,3-oxazole;2-sulfanylpropanoic acid
SMILESCC(S)C(=O)O.Cc1ccc(-c2cocn2)cc1.Clc1cc2ccc1=2
InChIInChI=1S/C10H9NO.C6H3Cl.C3H6O2S/c1-8-2-4-9(5-3-8)10-6-12-7-11-10;7-6-3-4-1-2-5(4)6;1-2(6)3(4)5/h2-7H,1H3;1-3H;2,6H,1H3,(H,4,5)
InChIKeyGGBFCVLCBOWPOD-UHFFFAOYSA-N
XLogP4.98
TPSA63.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-1,3-oxazole;2-sulfanylpropanoic acid?
The IUPAC name of 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-1,3-oxazole;2-sulfanylpropanoic acid (CID 21409014) is 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-1,3-oxazole;2-sulfanylpropanoic acid.
What is the SMILES notation for 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-1,3-oxazole;2-sulfanylpropanoic acid?
The canonical SMILES for 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-1,3-oxazole;2-sulfanylpropanoic acid is CC(S)C(=O)O.Cc1ccc(-c2cocn2)cc1.Clc1cc2ccc1=2.
What is the InChIKey of 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-1,3-oxazole;2-sulfanylpropanoic acid?
The InChIKey is GGBFCVLCBOWPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.C6H3Cl.C3H6O2S/c1-8-2-4-9(5-3-8)10-6-12-7-11-10;7-6-3-4-1-2-5(4)6;1-2(6)3(4)5/h2-7H,1H3;1-3H;2,6H,1H3,(H,4,5).
What are the key properties of 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-1,3-oxazole;2-sulfanylpropanoic acid?
2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-1,3-oxazole;2-sulfanylpropanoic acid has a molecular weight of 375.88 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-1,3-oxazole;2-sulfanylpropanoic acid is sourced from PubChem (CID 21409014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).