methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate

C27H26N2O4S — CID 66932474

IUPACmethyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)C(=O)CC1(CCN(Cc3csc(-c4ccccc4)n3)CC1)O2
InChIInChI=1S/C27H26N2O4S/c1-32-25(31)10-8-19-7-9-24-22(15-19)23(30)16-27(33-24)11-13-29(14-12-27)17-21-18-34-26(28-21)20-5-3-2-4-6-20/h2-10,15,18H,11-14,16-17H2,1H3
InChIKeyNHNGHCIOTBVDDC-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.00
Rot. Bonds5

About methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate

methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate (PubChem CID 66932474) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
PubChem CID66932474
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Namemethyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)C(=O)CC1(CCN(Cc3csc(-c4ccccc4)n3)CC1)O2
InChIInChI=1S/C27H26N2O4S/c1-32-25(31)10-8-19-7-9-24-22(15-19)23(30)16-27(33-24)11-13-29(14-12-27)17-21-18-34-26(28-21)20-5-3-2-4-6-20/h2-10,15,18H,11-14,16-17H2,1H3
InChIKeyNHNGHCIOTBVDDC-UHFFFAOYSA-N
XLogP5.00
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate?
The IUPAC name of methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate (CID 66932474) is methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)C(=O)CC1(CCN(Cc3csc(-c4ccccc4)n3)CC1)O2.
What is the InChIKey of methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate?
The InChIKey is NHNGHCIOTBVDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-32-25(31)10-8-19-7-9-24-22(15-19)23(30)16-27(33-24)11-13-29(14-12-27)17-21-18-34-26(28-21)20-5-3-2-4-6-20/h2-10,15,18H,11-14,16-17H2,1H3.
What are the key properties of methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate?
methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate has a molecular weight of 474.58 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate is sourced from PubChem (CID 66932474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).