[2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate

C16H12BrNO6S2 — CID 2182014

IUPAC[2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate
SMILESCOc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(Br)c1OS(C)(=O)=O
InChIInChI=1S/C16H12BrNO6S2/c1-22-12-8-9(6-10(17)14(12)24-26(2,20)21)7-11-16(19)23-15(18-11)13-4-3-5-25-13/h3-8H,1-2H3/b11-7-
InChIKeySMYNVUGJVZDFKX-XFFZJAGNSA-N
MW458.31 g/mol
LogP3.20
Rot. Bonds5

About [2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate

[2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate (PubChem CID 2182014) has the molecular formula C16H12BrNO6S2 and a molecular weight of 458.31 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate
PubChem CID2182014
Molecular FormulaC16H12BrNO6S2
Molecular Weight458.31 g/mol
Exact Mass456.93
IUPAC Name[2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate
SMILESCOc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(Br)c1OS(C)(=O)=O
InChIInChI=1S/C16H12BrNO6S2/c1-22-12-8-9(6-10(17)14(12)24-26(2,20)21)7-11-16(19)23-15(18-11)13-4-3-5-25-13/h3-8H,1-2H3/b11-7-
InChIKeySMYNVUGJVZDFKX-XFFZJAGNSA-N
XLogP3.20
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1106447
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2191647
2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3441442
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2203969
[2,6-dimethoxy-4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] propanoate
CID 1098975
[2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate
CID 2184627
4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2875482
4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2875033
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 791217
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 840009
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3341404
4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 2875503

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate?
The IUPAC name of [2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate (CID 2182014) is [2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate is COc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(Br)c1OS(C)(=O)=O.
What is the InChIKey of [2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate?
The InChIKey is SMYNVUGJVZDFKX-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H12BrNO6S2/c1-22-12-8-9(6-10(17)14(12)24-26(2,20)21)7-11-16(19)23-15(18-11)13-4-3-5-25-13/h3-8H,1-2H3/b11-7-.
What are the key properties of [2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate?
[2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate has a molecular weight of 458.31 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate is sourced from PubChem (CID 2182014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).