4-[N-[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol

C21H15F2N3O2S2 — CID 135592162

IUPAC4-[N-[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESCC(=Nn1c(-c2cccs2)cs/c1=N\c1ccc(F)cc1F)c1ccc(O)cc1O
InChIInChI=1S/C21H15F2N3O2S2/c1-12(15-6-5-14(27)10-19(15)28)25-26-18(20-3-2-8-29-20)11-30-21(26)24-17-7-4-13(22)9-16(17)23/h2-11,27-28H,1H3/b24-21-,25-12?
InChIKeyQDNKKMXEWNMEOA-LAQSFASPSA-N
MW443.50 g/mol
LogP5.47
Rot. Bonds4

About 4-[N-[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol

4-[N-[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol (PubChem CID 135592162) has the molecular formula C21H15F2N3O2S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-[N-[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[N-[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
PubChem CID135592162
Molecular FormulaC21H15F2N3O2S2
Molecular Weight443.50 g/mol
Exact Mass443.06
IUPAC Name4-[N-[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESCC(=Nn1c(-c2cccs2)cs/c1=N\c1ccc(F)cc1F)c1ccc(O)cc1O
InChIInChI=1S/C21H15F2N3O2S2/c1-12(15-6-5-14(27)10-19(15)28)25-26-18(20-3-2-8-29-20)11-30-21(26)24-17-7-4-13(22)9-16(17)23/h2-11,27-28H,1H3/b24-21-,25-12?
InChIKeyQDNKKMXEWNMEOA-LAQSFASPSA-N
XLogP5.47
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[N-[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[N-[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol (CID 135592162) is 4-[N-[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[N-[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[N-[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol is CC(=Nn1c(-c2cccs2)cs/c1=N\c1ccc(F)cc1F)c1ccc(O)cc1O.
What is the InChIKey of 4-[N-[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The InChIKey is QDNKKMXEWNMEOA-LAQSFASPSA-N. The full InChI is InChI=1S/C21H15F2N3O2S2/c1-12(15-6-5-14(27)10-19(15)28)25-26-18(20-3-2-8-29-20)11-30-21(26)24-17-7-4-13(22)9-16(17)23/h2-11,27-28H,1H3/b24-21-,25-12?.
What are the key properties of 4-[N-[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
4-[N-[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol has a molecular weight of 443.50 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135592162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).