[5-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl] 2-methylidenebutanoate

C18H13ClFNO3S — CID 67548736

IUPAC[5-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)Oc1nc(-c2ccc(F)cc2)oc1-c1ccc(Cl)s1
InChIInChI=1S/C18H13ClFNO3S/c1-3-10(2)18(22)24-17-15(13-8-9-14(19)25-13)23-16(21-17)11-4-6-12(20)7-5-11/h4-9H,2-3H2,1H3
InChIKeyMBFMWHISTVLSHF-UHFFFAOYSA-N
MW377.82 g/mol
LogP5.73
Rot. Bonds5

About [5-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl] 2-methylidenebutanoate

[5-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl] 2-methylidenebutanoate (PubChem CID 67548736) has the molecular formula C18H13ClFNO3S and a molecular weight of 377.82 g/mol. Its IUPAC name is [5-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl] 2-methylidenebutanoate.

Molecular Properties

Compound Name[5-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl] 2-methylidenebutanoate
PubChem CID67548736
Molecular FormulaC18H13ClFNO3S
Molecular Weight377.82 g/mol
Exact Mass377.03
IUPAC Name[5-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)Oc1nc(-c2ccc(F)cc2)oc1-c1ccc(Cl)s1
InChIInChI=1S/C18H13ClFNO3S/c1-3-10(2)18(22)24-17-15(13-8-9-14(19)25-13)23-16(21-17)11-4-6-12(20)7-5-11/h4-9H,2-3H2,1H3
InChIKeyMBFMWHISTVLSHF-UHFFFAOYSA-N
XLogP5.73
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.82
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl] butanoate
CID 67547189
sodium 2-[4-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]acetate
CID 67547495
[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl] butanoate
CID 67549415
2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate
CID 59384707
2-[5-(5-chlorothiophen-2-yl)-2-(6-methyl-3-pyridinyl)-1,3-oxazol-4-yl]acetic acid
CID 59384609
methyl 4-[4-(5-chlorothiophen-2-yl)-1,3-oxazol-2-yl]benzoate
CID 18613894
2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid
CID 59385022
ethyl 2-[2-(4-fluorophenyl)-5-(5-formyl-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate
CID 59384959
2-[5-(5-chlorothiophen-2-yl)-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid
CID 59385100
2-[2-(5-chlorothiophen-2-yl)-5-(4-fluorophenyl)thiophen-3-yl]acetic acid
CID 142689227
2-(5-chlorothiophen-2-yl)-4-ethyl-5-pyridin-3-yl-1,3-oxazole
CID 67547390
2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methoxyacetamide
CID 110611766

Frequently Asked Questions

What is the IUPAC name of [5-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl] 2-methylidenebutanoate?
The IUPAC name of [5-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl] 2-methylidenebutanoate (CID 67548736) is [5-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl] 2-methylidenebutanoate.
What is the SMILES notation for [5-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl] 2-methylidenebutanoate?
The canonical SMILES for [5-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl] 2-methylidenebutanoate is C=C(CC)C(=O)Oc1nc(-c2ccc(F)cc2)oc1-c1ccc(Cl)s1.
What is the InChIKey of [5-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl] 2-methylidenebutanoate?
The InChIKey is MBFMWHISTVLSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO3S/c1-3-10(2)18(22)24-17-15(13-8-9-14(19)25-13)23-16(21-17)11-4-6-12(20)7-5-11/h4-9H,2-3H2,1H3.
What are the key properties of [5-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl] 2-methylidenebutanoate?
[5-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl] 2-methylidenebutanoate has a molecular weight of 377.82 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl] 2-methylidenebutanoate is sourced from PubChem (CID 67548736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).