ethyl (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-8-oxo-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate

C18H17BrN2O3S — CID 127026460

IUPACethyl (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-8-oxo-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate
SMILESCCOC(=O)C1=C(C)N2CC/C(=C\c3ccc(Br)cc3)C(=O)N=C2S1
InChIInChI=1S/C18H17BrN2O3S/c1-3-24-17(23)15-11(2)21-9-8-13(16(22)20-18(21)25-15)10-12-4-6-14(19)7-5-12/h4-7,10H,3,8-9H2,1-2H3/b13-10+
InChIKeyMRBMMXDEGGUBNP-JLHYYAGUSA-N
MW421.32 g/mol
LogP3.96
Rot. Bonds3

About ethyl (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-8-oxo-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate

ethyl (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-8-oxo-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate (PubChem CID 127026460) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is ethyl (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-8-oxo-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-8-oxo-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate
PubChem CID127026460
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Nameethyl (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-8-oxo-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate
SMILESCCOC(=O)C1=C(C)N2CC/C(=C\c3ccc(Br)cc3)C(=O)N=C2S1
InChIInChI=1S/C18H17BrN2O3S/c1-3-24-17(23)15-11(2)21-9-8-13(16(22)20-18(21)25-15)10-12-4-6-14(19)7-5-12/h4-7,10H,3,8-9H2,1-2H3/b13-10+
InChIKeyMRBMMXDEGGUBNP-JLHYYAGUSA-N
XLogP3.96
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of ethyl (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-8-oxo-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate?
The IUPAC name of ethyl (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-8-oxo-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate (CID 127026460) is ethyl (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-8-oxo-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate.
What is the SMILES notation for ethyl (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-8-oxo-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate?
The canonical SMILES for ethyl (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-8-oxo-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate is CCOC(=O)C1=C(C)N2CC/C(=C\c3ccc(Br)cc3)C(=O)N=C2S1.
What is the InChIKey of ethyl (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-8-oxo-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate?
The InChIKey is MRBMMXDEGGUBNP-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-3-24-17(23)15-11(2)21-9-8-13(16(22)20-18(21)25-15)10-12-4-6-14(19)7-5-12/h4-7,10H,3,8-9H2,1-2H3/b13-10+.
What are the key properties of ethyl (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-8-oxo-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate?
ethyl (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-8-oxo-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate has a molecular weight of 421.32 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-8-oxo-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate is sourced from PubChem (CID 127026460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).