methyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate

C21H15FN2O2S2 — CID 167475863

IUPACmethyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(NSc3cnc(-c4ccc(F)cc4)s3)ccc2c1
InChIInChI=1S/C21H15FN2O2S2/c1-26-21(25)16-3-2-15-11-18(9-6-14(15)10-16)24-28-19-12-23-20(27-19)13-4-7-17(22)8-5-13/h2-12,24H,1H3
InChIKeyBHMPGXMAKBGDRW-UHFFFAOYSA-N
MW410.50 g/mol
LogP6.01
Rot. Bonds5

About methyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate

methyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate (PubChem CID 167475863) has the molecular formula C21H15FN2O2S2 and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate
PubChem CID167475863
Molecular FormulaC21H15FN2O2S2
Molecular Weight410.50 g/mol
Exact Mass410.06
IUPAC Namemethyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(NSc3cnc(-c4ccc(F)cc4)s3)ccc2c1
InChIInChI=1S/C21H15FN2O2S2/c1-26-21(25)16-3-2-15-11-18(9-6-14(15)10-16)24-28-19-12-23-20(27-19)13-4-7-17(22)8-5-13/h2-12,24H,1H3
InChIKeyBHMPGXMAKBGDRW-UHFFFAOYSA-N
XLogP6.01
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate?
The IUPAC name of methyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate (CID 167475863) is methyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate is COC(=O)c1ccc2cc(NSc3cnc(-c4ccc(F)cc4)s3)ccc2c1.
What is the InChIKey of methyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate?
The InChIKey is BHMPGXMAKBGDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O2S2/c1-26-21(25)16-3-2-15-11-18(9-6-14(15)10-16)24-28-19-12-23-20(27-19)13-4-7-17(22)8-5-13/h2-12,24H,1H3.
What are the key properties of methyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate?
methyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate is sourced from PubChem (CID 167475863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).