1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one

C19H13ClN2O4S — CID 4121437

IUPAC1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one
SMILESCc1noc(C=Cc2sccc2C=CC(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H13ClN2O4S/c1-12-19(22(24)25)17(26-21-12)8-9-18-14(10-11-27-18)4-7-16(23)13-2-5-15(20)6-3-13/h2-11H,1H3
InChIKeyKVBGAGAJADBEQB-UHFFFAOYSA-N
MW400.84 g/mol
LogP5.67
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one

1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one (PubChem CID 4121437) has the molecular formula C19H13ClN2O4S and a molecular weight of 400.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one
PubChem CID4121437
Molecular FormulaC19H13ClN2O4S
Molecular Weight400.84 g/mol
Exact Mass400.03
IUPAC Name1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one
SMILESCc1noc(C=Cc2sccc2C=CC(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H13ClN2O4S/c1-12-19(22(24)25)17(26-21-12)8-9-18-14(10-11-27-18)4-7-16(23)13-2-5-15(20)6-3-13/h2-11H,1H3
InChIKeyKVBGAGAJADBEQB-UHFFFAOYSA-N
XLogP5.67
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.84
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(4-chlorophenyl)-3-[2-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one
CID 97304531
(E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 6054672
5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 6179683
2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid
CID 5223947
3-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole
CID 4204988
5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 2984498
2-ethoxy-4-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenol
CID 137071066
3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole
CID 5303784
1-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 5240637
5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole
CID 78118855
5-[2-(1H-indol-3-yl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 136981416
3-[[4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]methyl]thiophene-2-carbonitrile
CID 2740189

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one (CID 4121437) is 1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one is Cc1noc(C=Cc2sccc2C=CC(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one?
The InChIKey is KVBGAGAJADBEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O4S/c1-12-19(22(24)25)17(26-21-12)8-9-18-14(10-11-27-18)4-7-16(23)13-2-5-15(20)6-3-13/h2-11H,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one?
1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one has a molecular weight of 400.84 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one is sourced from PubChem (CID 4121437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).