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

C21H16FN3O2S2 — CID 135772428

IUPAC4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESCC(=Nn1c(-c2cccs2)cs/c1=N\c1ccc(F)cc1)c1ccc(O)cc1O
InChIInChI=1S/C21H16FN3O2S2/c1-13(17-9-8-16(26)11-19(17)27)24-25-18(20-3-2-10-28-20)12-29-21(25)23-15-6-4-14(22)5-7-15/h2-12,26-27H,1H3/b23-21-,24-13?
InChIKeyRCAUJASXSMNEPN-NYHUNQEVSA-N
MW425.51 g/mol
LogP5.33
Rot. Bonds4

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

4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol (PubChem CID 135772428) has the molecular formula C21H16FN3O2S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
PubChem CID135772428
Molecular FormulaC21H16FN3O2S2
Molecular Weight425.51 g/mol
Exact Mass425.07
IUPAC Name4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESCC(=Nn1c(-c2cccs2)cs/c1=N\c1ccc(F)cc1)c1ccc(O)cc1O
InChIInChI=1S/C21H16FN3O2S2/c1-13(17-9-8-16(26)11-19(17)27)24-25-18(20-3-2-10-28-20)12-29-21(25)23-15-6-4-14(22)5-7-15/h2-12,26-27H,1H3/b23-21-,24-13?
InChIKeyRCAUJASXSMNEPN-NYHUNQEVSA-N
XLogP5.33
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.33
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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Related Compounds

4-[N-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 4315121
4-[(E)-N-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135684326
N-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23857627
N-(2,4-difluorophenyl)-4-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-1,3-thiazol-2-imine
CID 24050071
N-(4-fluorophenyl)-4-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-1,3-thiazol-2-imine
CID 24126947
4-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135553958
4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135554134
4-[[2-(4-Fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135573770
4-[N-[4-(2-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135575359
4-[N-[2-ethylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135581059
4-[N-[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135592162
4-[[2-(4-Fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135594272

Frequently Asked Questions

What is the IUPAC name of 4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol (CID 135772428) is 4-[N-[2-(4-fluorophenyl)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-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[N-[2-(4-fluorophenyl)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)cc1)c1ccc(O)cc1O.
What is the InChIKey of 4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The InChIKey is RCAUJASXSMNEPN-NYHUNQEVSA-N. The full InChI is InChI=1S/C21H16FN3O2S2/c1-13(17-9-8-16(26)11-19(17)27)24-25-18(20-3-2-10-28-20)12-29-21(25)23-15-6-4-14(22)5-7-15/h2-12,26-27H,1H3/b23-21-,24-13?.
What are the key properties of 4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol has a molecular weight of 425.51 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135772428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).