(4Z)-3-(3,5-dichlorophenyl)-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one

C14H7Cl2NO2S — CID 162402029

IUPAC(4Z)-3-(3,5-dichlorophenyl)-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2cc(Cl)cc(Cl)c2)/C1=C/c1cccs1
InChIInChI=1S/C14H7Cl2NO2S/c15-9-4-8(5-10(16)6-9)13-12(14(18)19-17-13)7-11-2-1-3-20-11/h1-7H/b12-7-
InChIKeyVTAIFWCUMITCRD-GHXNOFRVSA-N
MW324.19 g/mol
LogP4.40
Rot. Bonds2

About (4Z)-3-(3,5-dichlorophenyl)-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one

(4Z)-3-(3,5-dichlorophenyl)-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one (PubChem CID 162402029) has the molecular formula C14H7Cl2NO2S and a molecular weight of 324.19 g/mol. Its IUPAC name is (4Z)-3-(3,5-dichlorophenyl)-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-3-(3,5-dichlorophenyl)-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one
PubChem CID162402029
Molecular FormulaC14H7Cl2NO2S
Molecular Weight324.19 g/mol
Exact Mass322.96
IUPAC Name(4Z)-3-(3,5-dichlorophenyl)-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2cc(Cl)cc(Cl)c2)/C1=C/c1cccs1
InChIInChI=1S/C14H7Cl2NO2S/c15-9-4-8(5-10(16)6-9)13-12(14(18)19-17-13)7-11-2-1-3-20-11/h1-7H/b12-7-
InChIKeyVTAIFWCUMITCRD-GHXNOFRVSA-N
XLogP4.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-3-(3,5-dichlorophenyl)-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one?
The IUPAC name of (4Z)-3-(3,5-dichlorophenyl)-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one (CID 162402029) is (4Z)-3-(3,5-dichlorophenyl)-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-3-(3,5-dichlorophenyl)-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-3-(3,5-dichlorophenyl)-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one is O=C1ON=C(c2cc(Cl)cc(Cl)c2)/C1=C/c1cccs1.
What is the InChIKey of (4Z)-3-(3,5-dichlorophenyl)-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one?
The InChIKey is VTAIFWCUMITCRD-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H7Cl2NO2S/c15-9-4-8(5-10(16)6-9)13-12(14(18)19-17-13)7-11-2-1-3-20-11/h1-7H/b12-7-.
What are the key properties of (4Z)-3-(3,5-dichlorophenyl)-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one?
(4Z)-3-(3,5-dichlorophenyl)-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one has a molecular weight of 324.19 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-(3,5-dichlorophenyl)-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one is sourced from PubChem (CID 162402029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).