4-[4-[3-[(2,4-difluorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide

C21H16F2N4O2S4 — CID 18672193

IUPAC4-[4-[3-[(2,4-difluorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4F)c3)cs2)c(SC)s1
InChIInChI=1S/C21H16F2N4O2S4/c1-30-21-14(9-17(32-21)19(24)25)20-26-16(10-31-20)11-3-2-4-13(7-11)27-33(28,29)18-6-5-12(22)8-15(18)23/h2-10,27H,1H3,(H3,24,25)
InChIKeyDUOUNUFJLXSZFE-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.62
Rot. Bonds7

About 4-[4-[3-[(2,4-difluorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide

4-[4-[3-[(2,4-difluorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18672193) has the molecular formula C21H16F2N4O2S4 and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-[4-[3-[(2,4-difluorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[4-[3-[(2,4-difluorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18672193
Molecular FormulaC21H16F2N4O2S4
Molecular Weight522.65 g/mol
Exact Mass522.01
IUPAC Name4-[4-[3-[(2,4-difluorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4F)c3)cs2)c(SC)s1
InChIInChI=1S/C21H16F2N4O2S4/c1-30-21-14(9-17(32-21)19(24)25)20-26-16(10-31-20)11-3-2-4-13(7-11)27-33(28,29)18-6-5-12(22)8-15(18)23/h2-10,27H,1H3,(H3,24,25)
InChIKeyDUOUNUFJLXSZFE-UHFFFAOYSA-N
XLogP5.62
TPSA108.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(2,4-difluorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[4-[3-[(2,4-difluorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 18672193) is 4-[4-[3-[(2,4-difluorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[4-[3-[(2,4-difluorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[4-[3-[(2,4-difluorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4F)c3)cs2)c(SC)s1.
What is the InChIKey of 4-[4-[3-[(2,4-difluorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is DUOUNUFJLXSZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S4/c1-30-21-14(9-17(32-21)19(24)25)20-26-16(10-31-20)11-3-2-4-13(7-11)27-33(28,29)18-6-5-12(22)8-15(18)23/h2-10,27H,1H3,(H3,24,25).
What are the key properties of 4-[4-[3-[(2,4-difluorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[4-[3-[(2,4-difluorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 522.65 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(2,4-difluorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18672193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).