N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide

C18H14FN3O3S — CID 127045640

IUPACN-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCc1nc(-c2cccc(F)c2)cs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14FN3O3S/c19-14-5-1-3-12(9-14)16-11-26-17(21-16)7-8-20-18(23)13-4-2-6-15(10-13)22(24)25/h1-6,9-11H,7-8H2,(H,20,23)
InChIKeyBFGFMSPGKYZEQP-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.83
Rot. Bonds6

About N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide

N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide (PubChem CID 127045640) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide
PubChem CID127045640
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC NameN-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCc1nc(-c2cccc(F)c2)cs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14FN3O3S/c19-14-5-1-3-12(9-14)16-11-26-17(21-16)7-8-20-18(23)13-4-2-6-15(10-13)22(24)25/h1-6,9-11H,7-8H2,(H,20,23)
InChIKeyBFGFMSPGKYZEQP-UHFFFAOYSA-N
XLogP3.83
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide (CID 127045640) is N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide is O=C(NCCc1nc(-c2cccc(F)c2)cs1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide?
The InChIKey is BFGFMSPGKYZEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c19-14-5-1-3-12(9-14)16-11-26-17(21-16)7-8-20-18(23)13-4-2-6-15(10-13)22(24)25/h1-6,9-11H,7-8H2,(H,20,23).
What are the key properties of N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide?
N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide has a molecular weight of 371.39 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 127045640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).