2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-4-[3-(2,4-difluoro-N-sulfinatoanilino)phenyl]-1,3-thiazole

C21H15F2N4O2S4- — CID 57014902

IUPAC2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-4-[3-(2,4-difluoro-N-sulfinatoanilino)phenyl]-1,3-thiazole
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cccc(N(c4ccc(F)cc4F)S(=O)[O-])c3)cs2)c(SC)s1
InChIInChI=1S/C21H16F2N4O2S4/c1-30-21-14(9-18(32-21)19(24)25)20-26-16(10-31-20)11-3-2-4-13(7-11)27(33(28)29)17-6-5-12(22)8-15(17)23/h2-10H,1H3,(H3,24,25)(H,28,29)/p-1
InChIKeyURLQKYXYIYBEIJ-UHFFFAOYSA-M
MW521.64 g/mol
LogP5.75
Rot. Bonds7

About 2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-4-[3-(2,4-difluoro-N-sulfinatoanilino)phenyl]-1,3-thiazole

2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-4-[3-(2,4-difluoro-N-sulfinatoanilino)phenyl]-1,3-thiazole (PubChem CID 57014902) has the molecular formula C21H15F2N4O2S4- and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-4-[3-(2,4-difluoro-N-sulfinatoanilino)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-4-[3-(2,4-difluoro-N-sulfinatoanilino)phenyl]-1,3-thiazole
PubChem CID57014902
Molecular FormulaC21H15F2N4O2S4-
Molecular Weight521.64 g/mol
Exact Mass521.01
IUPAC Name2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-4-[3-(2,4-difluoro-N-sulfinatoanilino)phenyl]-1,3-thiazole
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cccc(N(c4ccc(F)cc4F)S(=O)[O-])c3)cs2)c(SC)s1
InChIInChI=1S/C21H16F2N4O2S4/c1-30-21-14(9-18(32-21)19(24)25)20-26-16(10-31-20)11-3-2-4-13(7-11)27(33(28)29)17-6-5-12(22)8-15(17)23/h2-10H,1H3,(H3,24,25)(H,28,29)/p-1
InChIKeyURLQKYXYIYBEIJ-UHFFFAOYSA-M
XLogP5.75
TPSA106.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-4-[3-(2,4-difluoro-N-sulfinatoanilino)phenyl]-1,3-thiazole?
The IUPAC name of 2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-4-[3-(2,4-difluoro-N-sulfinatoanilino)phenyl]-1,3-thiazole (CID 57014902) is 2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-4-[3-(2,4-difluoro-N-sulfinatoanilino)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-4-[3-(2,4-difluoro-N-sulfinatoanilino)phenyl]-1,3-thiazole?
The canonical SMILES for 2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-4-[3-(2,4-difluoro-N-sulfinatoanilino)phenyl]-1,3-thiazole is [H]/N=C(\N)c1cc(-c2nc(-c3cccc(N(c4ccc(F)cc4F)S(=O)[O-])c3)cs2)c(SC)s1.
What is the InChIKey of 2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-4-[3-(2,4-difluoro-N-sulfinatoanilino)phenyl]-1,3-thiazole?
The InChIKey is URLQKYXYIYBEIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16F2N4O2S4/c1-30-21-14(9-18(32-21)19(24)25)20-26-16(10-31-20)11-3-2-4-13(7-11)27(33(28)29)17-6-5-12(22)8-15(17)23/h2-10H,1H3,(H3,24,25)(H,28,29)/p-1.
What are the key properties of 2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-4-[3-(2,4-difluoro-N-sulfinatoanilino)phenyl]-1,3-thiazole?
2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-4-[3-(2,4-difluoro-N-sulfinatoanilino)phenyl]-1,3-thiazole has a molecular weight of 521.64 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-4-[3-(2,4-difluoro-N-sulfinatoanilino)phenyl]-1,3-thiazole is sourced from PubChem (CID 57014902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).