ethyl 3,4-dimethyl-2-(naphthalene-1-carbonylimino)-1,3-thiazole-5-carboxylate

C19H18N2O3S — CID 4257941

IUPACethyl 3,4-dimethyl-2-(naphthalene-1-carbonylimino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2cccc3ccccc23)n(C)c1C
InChIInChI=1S/C19H18N2O3S/c1-4-24-18(23)16-12(2)21(3)19(25-16)20-17(22)15-11-7-9-13-8-5-6-10-14(13)15/h5-11H,4H2,1-3H3/b20-19+
InChIKeyHSAQRCYJFONLDY-FMQUCBEESA-N
MW354.43 g/mol
LogP3.47
Rot. Bonds3

About ethyl 3,4-dimethyl-2-(naphthalene-1-carbonylimino)-1,3-thiazole-5-carboxylate

ethyl 3,4-dimethyl-2-(naphthalene-1-carbonylimino)-1,3-thiazole-5-carboxylate (PubChem CID 4257941) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-2-(naphthalene-1-carbonylimino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-2-(naphthalene-1-carbonylimino)-1,3-thiazole-5-carboxylate
PubChem CID4257941
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Nameethyl 3,4-dimethyl-2-(naphthalene-1-carbonylimino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2cccc3ccccc23)n(C)c1C
InChIInChI=1S/C19H18N2O3S/c1-4-24-18(23)16-12(2)21(3)19(25-16)20-17(22)15-11-7-9-13-8-5-6-10-14(13)15/h5-11H,4H2,1-3H3/b20-19+
InChIKeyHSAQRCYJFONLDY-FMQUCBEESA-N
XLogP3.47
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-2-(naphthalene-1-carbonylimino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-2-(naphthalene-1-carbonylimino)-1,3-thiazole-5-carboxylate (CID 4257941) is ethyl 3,4-dimethyl-2-(naphthalene-1-carbonylimino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-2-(naphthalene-1-carbonylimino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-2-(naphthalene-1-carbonylimino)-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)c2cccc3ccccc23)n(C)c1C.
What is the InChIKey of ethyl 3,4-dimethyl-2-(naphthalene-1-carbonylimino)-1,3-thiazole-5-carboxylate?
The InChIKey is HSAQRCYJFONLDY-FMQUCBEESA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-4-24-18(23)16-12(2)21(3)19(25-16)20-17(22)15-11-7-9-13-8-5-6-10-14(13)15/h5-11H,4H2,1-3H3/b20-19+.
What are the key properties of ethyl 3,4-dimethyl-2-(naphthalene-1-carbonylimino)-1,3-thiazole-5-carboxylate?
ethyl 3,4-dimethyl-2-(naphthalene-1-carbonylimino)-1,3-thiazole-5-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-2-(naphthalene-1-carbonylimino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4257941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).