methyl 5-[2-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate

C26H20ClN3O2S — CID 70159015

IUPACmethyl 5-[2-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2c(-c3csc(Cc4cncn4Cc4ccc(Cl)cc4)n3)cccc12
InChIInChI=1S/C26H20ClN3O2S/c1-32-26(31)23-7-3-4-20-21(23)5-2-6-22(20)24-15-33-25(29-24)12-19-13-28-16-30(19)14-17-8-10-18(27)11-9-17/h2-11,13,15-16H,12,14H2,1H3
InChIKeySOHDNGGQPMZZPK-UHFFFAOYSA-N
MW473.99 g/mol
LogP6.24
Rot. Bonds6

About methyl 5-[2-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate

methyl 5-[2-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate (PubChem CID 70159015) has the molecular formula C26H20ClN3O2S and a molecular weight of 473.99 g/mol. Its IUPAC name is methyl 5-[2-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate
PubChem CID70159015
Molecular FormulaC26H20ClN3O2S
Molecular Weight473.99 g/mol
Exact Mass473.10
IUPAC Namemethyl 5-[2-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2c(-c3csc(Cc4cncn4Cc4ccc(Cl)cc4)n3)cccc12
InChIInChI=1S/C26H20ClN3O2S/c1-32-26(31)23-7-3-4-20-21(23)5-2-6-22(20)24-15-33-25(29-24)12-19-13-28-16-30(19)14-17-8-10-18(27)11-9-17/h2-11,13,15-16H,12,14H2,1H3
InChIKeySOHDNGGQPMZZPK-UHFFFAOYSA-N
XLogP6.24
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate?
The IUPAC name of methyl 5-[2-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate (CID 70159015) is methyl 5-[2-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 5-[2-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate?
The canonical SMILES for methyl 5-[2-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate is COC(=O)c1cccc2c(-c3csc(Cc4cncn4Cc4ccc(Cl)cc4)n3)cccc12.
What is the InChIKey of methyl 5-[2-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate?
The InChIKey is SOHDNGGQPMZZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O2S/c1-32-26(31)23-7-3-4-20-21(23)5-2-6-22(20)24-15-33-25(29-24)12-19-13-28-16-30(19)14-17-8-10-18(27)11-9-17/h2-11,13,15-16H,12,14H2,1H3.
What are the key properties of methyl 5-[2-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate?
methyl 5-[2-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate has a molecular weight of 473.99 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 70159015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).