1-(4-fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

C19H15FN2O4S2 — CID 18227988

IUPAC1-(4-fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OC(C)c3ccc(F)cc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C19H15FN2O4S2/c1-11-10-27-19(21-11)28-17-8-5-14(9-16(17)22(24)25)18(23)26-12(2)13-3-6-15(20)7-4-13/h3-10,12H,1-2H3
InChIKeyGGJPFRIKAGBBPV-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.57
Rot. Bonds6

About 1-(4-fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

1-(4-fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 18227988) has the molecular formula C19H15FN2O4S2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name1-(4-fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
PubChem CID18227988
Molecular FormulaC19H15FN2O4S2
Molecular Weight418.47 g/mol
Exact Mass418.05
IUPAC Name1-(4-fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OC(C)c3ccc(F)cc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C19H15FN2O4S2/c1-11-10-27-19(21-11)28-17-8-5-14(9-16(17)22(24)25)18(23)26-12(2)13-3-6-15(20)7-4-13/h3-10,12H,1-2H3
InChIKeyGGJPFRIKAGBBPV-UHFFFAOYSA-N
XLogP5.57
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of 1-(4-fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (CID 18227988) is 1-(4-fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for 1-(4-fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for 1-(4-fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is Cc1csc(Sc2ccc(C(=O)OC(C)c3ccc(F)cc3)cc2[N+](=O)[O-])n1.
What is the InChIKey of 1-(4-fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is GGJPFRIKAGBBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4S2/c1-11-10-27-19(21-11)28-17-8-5-14(9-16(17)22(24)25)18(23)26-12(2)13-3-6-15(20)7-4-13/h3-10,12H,1-2H3.
What are the key properties of 1-(4-fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
1-(4-fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 418.47 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 18227988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).