ethyl 9-bromo-4-(hydroxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate

C15H14BrNO4S — CID 86693325

IUPACethyl 9-bromo-4-(hydroxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(s1)C(CO)COc1ccc(Br)cc1-2
InChIInChI=1S/C15H14BrNO4S/c1-2-20-15(19)14-17-12-10-5-9(16)3-4-11(10)21-7-8(6-18)13(12)22-14/h3-5,8,18H,2,6-7H2,1H3
InChIKeyMEVODRLMGORWPE-UHFFFAOYSA-N
MW384.25 g/mol
LogP3.22
Rot. Bonds3

About ethyl 9-bromo-4-(hydroxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate

ethyl 9-bromo-4-(hydroxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate (PubChem CID 86693325) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is ethyl 9-bromo-4-(hydroxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 9-bromo-4-(hydroxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate
PubChem CID86693325
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Nameethyl 9-bromo-4-(hydroxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(s1)C(CO)COc1ccc(Br)cc1-2
InChIInChI=1S/C15H14BrNO4S/c1-2-20-15(19)14-17-12-10-5-9(16)3-4-11(10)21-7-8(6-18)13(12)22-14/h3-5,8,18H,2,6-7H2,1H3
InChIKeyMEVODRLMGORWPE-UHFFFAOYSA-N
XLogP3.22
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-bromo-4-(hydroxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate?
The IUPAC name of ethyl 9-bromo-4-(hydroxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate (CID 86693325) is ethyl 9-bromo-4-(hydroxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate.
What is the SMILES notation for ethyl 9-bromo-4-(hydroxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate?
The canonical SMILES for ethyl 9-bromo-4-(hydroxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate is CCOC(=O)c1nc2c(s1)C(CO)COc1ccc(Br)cc1-2.
What is the InChIKey of ethyl 9-bromo-4-(hydroxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate?
The InChIKey is MEVODRLMGORWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-2-20-15(19)14-17-12-10-5-9(16)3-4-11(10)21-7-8(6-18)13(12)22-14/h3-5,8,18H,2,6-7H2,1H3.
What are the key properties of ethyl 9-bromo-4-(hydroxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate?
ethyl 9-bromo-4-(hydroxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate has a molecular weight of 384.25 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-bromo-4-(hydroxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 86693325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).