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

C19H15BrF2N4O3S2 — CID 174469735

IUPACN-[4-[5-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
SMILESC=CC(c1cc(F)c(Br)cc1F)S(=O)(=O)Nc1nnc(-c2ccc(NC(C)=O)cc2)s1
InChIInChI=1S/C19H15BrF2N4O3S2/c1-3-17(13-8-16(22)14(20)9-15(13)21)31(28,29)26-19-25-24-18(30-19)11-4-6-12(7-5-11)23-10(2)27/h3-9,17H,1H2,2H3,(H,23,27)(H,25,26)
InChIKeyPFCGPHRTRUHDFU-UHFFFAOYSA-N
MW529.39 g/mol
LogP4.87
Rot. Bonds7

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

N-[4-[5-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide (PubChem CID 174469735) has the molecular formula C19H15BrF2N4O3S2 and a molecular weight of 529.39 g/mol. Its IUPAC name is N-[4-[5-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
PubChem CID174469735
Molecular FormulaC19H15BrF2N4O3S2
Molecular Weight529.39 g/mol
Exact Mass527.97
IUPAC NameN-[4-[5-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
SMILESC=CC(c1cc(F)c(Br)cc1F)S(=O)(=O)Nc1nnc(-c2ccc(NC(C)=O)cc2)s1
InChIInChI=1S/C19H15BrF2N4O3S2/c1-3-17(13-8-16(22)14(20)9-15(13)21)31(28,29)26-19-25-24-18(30-19)11-4-6-12(7-5-11)23-10(2)27/h3-9,17H,1H2,2H3,(H,23,27)(H,25,26)
InChIKeyPFCGPHRTRUHDFU-UHFFFAOYSA-N
XLogP4.87
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.39
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide (CID 174469735) is N-[4-[5-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide is C=CC(c1cc(F)c(Br)cc1F)S(=O)(=O)Nc1nnc(-c2ccc(NC(C)=O)cc2)s1.
What is the InChIKey of N-[4-[5-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide?
The InChIKey is PFCGPHRTRUHDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF2N4O3S2/c1-3-17(13-8-16(22)14(20)9-15(13)21)31(28,29)26-19-25-24-18(30-19)11-4-6-12(7-5-11)23-10(2)27/h3-9,17H,1H2,2H3,(H,23,27)(H,25,26).
What are the key properties of N-[4-[5-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide?
N-[4-[5-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide has a molecular weight of 529.39 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[1-(4-bromo-2,5-difluorophenyl)prop-2-enylsulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 174469735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).