(4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one

C14H10BrNO2S — CID 155172339

IUPAC(4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(C2=CC=C(Br)CC2)=N/C1=C/c1cccs1
InChIInChI=1S/C14H10BrNO2S/c15-10-5-3-9(4-6-10)13-16-12(14(17)18-13)8-11-2-1-7-19-11/h1-3,5,7-8H,4,6H2/b12-8+
InChIKeyNDBNOUKSECIZEK-XYOKQWHBSA-N
MW336.21 g/mol
LogP4.04
Rot. Bonds2

About (4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one

(4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 155172339) has the molecular formula C14H10BrNO2S and a molecular weight of 336.21 g/mol. Its IUPAC name is (4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
PubChem CID155172339
Molecular FormulaC14H10BrNO2S
Molecular Weight336.21 g/mol
Exact Mass334.96
IUPAC Name(4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(C2=CC=C(Br)CC2)=N/C1=C/c1cccs1
InChIInChI=1S/C14H10BrNO2S/c15-10-5-3-9(4-6-10)13-16-12(14(17)18-13)8-11-2-1-7-19-11/h1-3,5,7-8H,4,6H2/b12-8+
InChIKeyNDBNOUKSECIZEK-XYOKQWHBSA-N
XLogP4.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 139087233
N-[4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]phenyl]acetamide
CID 5390661
2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 3320855
2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 3956809
(4Z)-2-(2-nitrophenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 6307614
(4Z)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 6152603
N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide
CID 9313570
2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 54557514
2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 3256122
(4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313035
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 175714790

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one (CID 155172339) is (4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one is O=C1OC(C2=CC=C(Br)CC2)=N/C1=C/c1cccs1.
What is the InChIKey of (4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is NDBNOUKSECIZEK-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H10BrNO2S/c15-10-5-3-9(4-6-10)13-16-12(14(17)18-13)8-11-2-1-7-19-11/h1-3,5,7-8H,4,6H2/b12-8+.
What are the key properties of (4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
(4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 336.21 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 155172339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).