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

C13H9NO2S2 — CID 54557514

IUPAC2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(Cc2cccs2)=NC1=Cc1cccs1
InChIInChI=1S/C13H9NO2S2/c15-13-11(7-9-3-1-5-17-9)14-12(16-13)8-10-4-2-6-18-10/h1-7H,8H2
InChIKeyZOEWHBNWGIKSAM-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.35
Rot. Bonds3

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

2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 54557514) has the molecular formula C13H9NO2S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
PubChem CID54557514
Molecular FormulaC13H9NO2S2
Molecular Weight275.35 g/mol
Exact Mass275.01
IUPAC Name2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(Cc2cccs2)=NC1=Cc1cccs1
InChIInChI=1S/C13H9NO2S2/c15-13-11(7-9-3-1-5-17-9)14-12(16-13)8-10-4-2-6-18-10/h1-7H,8H2
InChIKeyZOEWHBNWGIKSAM-UHFFFAOYSA-N
XLogP3.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
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
2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 3256122
4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 175714790
(4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 155172339
(4Z)-2-(2-nitrophenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 6307614
N-[4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]phenyl]acetamide
CID 5390661
N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide
CID 9313570
(4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
CID 136893155
(4Z)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 6152603
3-(thiophen-2-ylmethylidene)oxolane-2,5-dione
CID 54381733

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of 2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one (CID 54557514) is 2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for 2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for 2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one is O=C1OC(Cc2cccs2)=NC1=Cc1cccs1.
What is the InChIKey of 2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is ZOEWHBNWGIKSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S2/c15-13-11(7-9-3-1-5-17-9)14-12(16-13)8-10-4-2-6-18-10/h1-7H,8H2.
What are the key properties of 2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 275.35 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 54557514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).