N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide

C20H19FN2O3S2 — CID 16850094

IUPACN-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)Nc2nc(CSCc3ccc(F)cc3)cs2)c1OC
InChIInChI=1S/C20H19FN2O3S2/c1-25-17-5-3-4-16(18(17)26-2)19(24)23-20-22-15(12-28-20)11-27-10-13-6-8-14(21)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,22,23,24)
InChIKeySFAYMBVAVXAOIH-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.99
Rot. Bonds8

About N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide

N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide (PubChem CID 16850094) has the molecular formula C20H19FN2O3S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide
PubChem CID16850094
Molecular FormulaC20H19FN2O3S2
Molecular Weight418.52 g/mol
Exact Mass418.08
IUPAC NameN-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)Nc2nc(CSCc3ccc(F)cc3)cs2)c1OC
InChIInChI=1S/C20H19FN2O3S2/c1-25-17-5-3-4-16(18(17)26-2)19(24)23-20-22-15(12-28-20)11-27-10-13-6-8-14(21)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,22,23,24)
InChIKeySFAYMBVAVXAOIH-UHFFFAOYSA-N
XLogP4.99
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide (CID 16850094) is N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)Nc2nc(CSCc3ccc(F)cc3)cs2)c1OC.
What is the InChIKey of N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide?
The InChIKey is SFAYMBVAVXAOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S2/c1-25-17-5-3-4-16(18(17)26-2)19(24)23-20-22-15(12-28-20)11-27-10-13-6-8-14(21)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,22,23,24).
What are the key properties of N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide?
N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide has a molecular weight of 418.52 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 16850094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).