methyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate

C20H18N2O3S — CID 71881274

IUPACmethyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN3CCOc4ccccc43)cs2)cc1
InChIInChI=1S/C20H18N2O3S/c1-24-20(23)15-8-6-14(7-9-15)19-21-16(13-26-19)12-22-10-11-25-18-5-3-2-4-17(18)22/h2-9,13H,10-12H2,1H3
InChIKeySRIMOXSKPDHADB-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.00
Rot. Bonds4

About methyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate

methyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate (PubChem CID 71881274) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate
PubChem CID71881274
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Namemethyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN3CCOc4ccccc43)cs2)cc1
InChIInChI=1S/C20H18N2O3S/c1-24-20(23)15-8-6-14(7-9-15)19-21-16(13-26-19)12-22-10-11-25-18-5-3-2-4-17(18)22/h2-9,13H,10-12H2,1H3
InChIKeySRIMOXSKPDHADB-UHFFFAOYSA-N
XLogP4.00
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate with MolForge

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Related Compounds

methyl 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)furan-2-carboxylate
CID 33449348
methyl 4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]oxybenzoate
CID 7956863
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate
CID 30410977
methyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate
CID 60609675
methyl 4-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 4794716
4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 55847157
methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate
CID 52509966
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 75511652
methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate
CID 70809689
methyl 4-[[2-(4-carbamoylphenyl)-1,3-thiazol-4-yl]methoxy]benzoate
CID 60564920
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 30411462
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate (CID 71881274) is methyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(CN3CCOc4ccccc43)cs2)cc1.
What is the InChIKey of methyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate?
The InChIKey is SRIMOXSKPDHADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-24-20(23)15-8-6-14(7-9-15)19-21-16(13-26-19)12-22-10-11-25-18-5-3-2-4-17(18)22/h2-9,13H,10-12H2,1H3.
What are the key properties of methyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate?
methyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate has a molecular weight of 366.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 71881274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).