(4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one

C18H15BrClN3O4S — CID 97435425

IUPAC(4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C1/N=C(c2ccccc2Br)OC1=O
InChIInChI=1S/C18H15BrClN3O4S/c1-10-13(16(20)23(22-10)11-6-7-28(25,26)9-11)8-15-18(24)27-17(21-15)12-4-2-3-5-14(12)19/h2-5,8,11H,6-7,9H2,1H3/b15-8+/t11-/m0/s1
InChIKeyLAPJVOQOZOCWFM-UXYFDLPDSA-N
MW484.76 g/mol
LogP3.31
Rot. Bonds3

About (4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one

(4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one (PubChem CID 97435425) has the molecular formula C18H15BrClN3O4S and a molecular weight of 484.76 g/mol. Its IUPAC name is (4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one
PubChem CID97435425
Molecular FormulaC18H15BrClN3O4S
Molecular Weight484.76 g/mol
Exact Mass482.97
IUPAC Name(4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C1/N=C(c2ccccc2Br)OC1=O
InChIInChI=1S/C18H15BrClN3O4S/c1-10-13(16(20)23(22-10)11-6-7-28(25,26)9-11)8-15-18(24)27-17(21-15)12-4-2-3-5-14(12)19/h2-5,8,11H,6-7,9H2,1H3/b15-8+/t11-/m0/s1
InChIKeyLAPJVOQOZOCWFM-UXYFDLPDSA-N
XLogP3.31
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.76
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3H-inden-1-one
CID 8857032
(2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one
CID 7946905
(3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one
CID 9188093
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 8855690
(Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine
CID 9023853
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8832902
3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline
CID 9076548
2-(2-bromophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 2875277
N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013478
(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 41083952
(2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 25340317
(3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one
CID 9185717

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one (CID 97435425) is (4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one is Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C1/N=C(c2ccccc2Br)OC1=O.
What is the InChIKey of (4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one?
The InChIKey is LAPJVOQOZOCWFM-UXYFDLPDSA-N. The full InChI is InChI=1S/C18H15BrClN3O4S/c1-10-13(16(20)23(22-10)11-6-7-28(25,26)9-11)8-15-18(24)27-17(21-15)12-4-2-3-5-14(12)19/h2-5,8,11H,6-7,9H2,1H3/b15-8+/t11-/m0/s1.
What are the key properties of (4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one has a molecular weight of 484.76 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 97435425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).