methyl 6-[(2-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate

C17H15NO3S — CID 66722648

IUPACmethyl 6-[(2-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(=Cc1cnc(C)s1)C2=O
InChIInChI=1S/C17H15NO3S/c1-10-18-9-14(22-10)8-12-4-3-11-7-13(17(20)21-2)5-6-15(11)16(12)19/h5-9H,3-4H2,1-2H3
InChIKeyHRXGELJGOLWOGJ-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.45
Rot. Bonds2

About methyl 6-[(2-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate

methyl 6-[(2-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate (PubChem CID 66722648) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 6-[(2-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate
PubChem CID66722648
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Namemethyl 6-[(2-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(=Cc1cnc(C)s1)C2=O
InChIInChI=1S/C17H15NO3S/c1-10-18-9-14(22-10)8-12-4-3-11-7-13(17(20)21-2)5-6-15(11)16(12)19/h5-9H,3-4H2,1-2H3
InChIKeyHRXGELJGOLWOGJ-UHFFFAOYSA-N
XLogP3.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.45
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

methyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 66722983
methyl (6Z)-6-(cyclopentylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 66722546
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 5147496
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
CID 9447278
methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate
CID 2697308
methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 102085766
2-methyl-2-[[(6Z)-6-[(4-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]propanoic acid
CID 100626243
2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 165342146
methyl 6-methoxy-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carboxylate
CID 134206195
4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid
CID 54557207
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 6-[(2-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate (CID 66722648) is methyl 6-[(2-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[(2-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[(2-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)CCC(=Cc1cnc(C)s1)C2=O.
What is the InChIKey of methyl 6-[(2-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate?
The InChIKey is HRXGELJGOLWOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-10-18-9-14(22-10)8-12-4-3-11-7-13(17(20)21-2)5-6-15(11)16(12)19/h5-9H,3-4H2,1-2H3.
What are the key properties of methyl 6-[(2-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate?
methyl 6-[(2-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 66722648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).