N-[4-[2-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide

C20H16BrF2N3O3S2 — CID 174460965

IUPACN-[4-[2-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide
SMILESC=CC(c1cc(F)c(Br)cc1F)S(=O)(=O)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1
InChIInChI=1S/C20H16BrF2N3O3S2/c1-3-19(14-8-17(23)15(21)9-16(14)22)31(28,29)26-20-25-18(10-30-20)12-4-6-13(7-5-12)24-11(2)27/h3-10,19H,1H2,2H3,(H,24,27)(H,25,26)
InChIKeyNRYLCAGANBAFKX-UHFFFAOYSA-N
MW528.40 g/mol
LogP5.48
Rot. Bonds7

About N-[4-[2-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide

N-[4-[2-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide (PubChem CID 174460965) has the molecular formula C20H16BrF2N3O3S2 and a molecular weight of 528.40 g/mol. Its IUPAC name is N-[4-[2-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide
PubChem CID174460965
Molecular FormulaC20H16BrF2N3O3S2
Molecular Weight528.40 g/mol
Exact Mass526.98
IUPAC NameN-[4-[2-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide
SMILESC=CC(c1cc(F)c(Br)cc1F)S(=O)(=O)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1
InChIInChI=1S/C20H16BrF2N3O3S2/c1-3-19(14-8-17(23)15(21)9-16(14)22)31(28,29)26-20-25-18(10-30-20)12-4-6-13(7-5-12)24-11(2)27/h3-10,19H,1H2,2H3,(H,24,27)(H,25,26)
InChIKeyNRYLCAGANBAFKX-UHFFFAOYSA-N
XLogP5.48
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.40
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide (CID 174460965) is N-[4-[2-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide is C=CC(c1cc(F)c(Br)cc1F)S(=O)(=O)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1.
What is the InChIKey of N-[4-[2-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide?
The InChIKey is NRYLCAGANBAFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2N3O3S2/c1-3-19(14-8-17(23)15(21)9-16(14)22)31(28,29)26-20-25-18(10-30-20)12-4-6-13(7-5-12)24-11(2)27/h3-10,19H,1H2,2H3,(H,24,27)(H,25,26).
What are the key properties of N-[4-[2-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide?
N-[4-[2-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide has a molecular weight of 528.40 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 174460965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).