2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol

C21H22BrN3O2S — CID 135768800

IUPAC2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
SMILESCOc1ccc(C(C)=Nn2c(-c3ccccc3Br)cs/c2=N\C(C)C)c(O)c1
InChIInChI=1S/C21H22BrN3O2S/c1-13(2)23-21-25(19(12-28-21)17-7-5-6-8-18(17)22)24-14(3)16-10-9-15(27-4)11-20(16)26/h5-13,26H,1-4H3/b23-21-,24-14?
InChIKeyTXJMLFANZKFXKC-VPPYWVBKSA-N
MW460.40 g/mol
LogP5.27
Rot. Bonds5

About 2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol

2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol (PubChem CID 135768800) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is 2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
PubChem CID135768800
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC Name2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
SMILESCOc1ccc(C(C)=Nn2c(-c3ccccc3Br)cs/c2=N\C(C)C)c(O)c1
InChIInChI=1S/C21H22BrN3O2S/c1-13(2)23-21-25(19(12-28-21)17-7-5-6-8-18(17)22)24-14(3)16-10-9-15(27-4)11-20(16)26/h5-13,26H,1-4H3/b23-21-,24-14?
InChIKeyTXJMLFANZKFXKC-VPPYWVBKSA-N
XLogP5.27
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-[C-methyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol
CID 135713319
2-bromo-4-[[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135556508
2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135554108
2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135739978
2-[N-[4-(2,5-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenol
CID 135849922
4-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 23768998
4-(2,4-dimethoxyphenyl)-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 23732067
2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 4039525
4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135709941
4-[C-methyl-N-(2-methylimino-4-phenyl-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol
CID 135856252
(E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine
CID 6905400
3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-N-propan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23764740

Frequently Asked Questions

What is the IUPAC name of 2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
The IUPAC name of 2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol (CID 135768800) is 2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol.
What is the SMILES notation for 2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
The canonical SMILES for 2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol is COc1ccc(C(C)=Nn2c(-c3ccccc3Br)cs/c2=N\C(C)C)c(O)c1.
What is the InChIKey of 2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
The InChIKey is TXJMLFANZKFXKC-VPPYWVBKSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-13(2)23-21-25(19(12-28-21)17-7-5-6-8-18(17)22)24-14(3)16-10-9-15(27-4)11-20(16)26/h5-13,26H,1-4H3/b23-21-,24-14?.
What are the key properties of 2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol has a molecular weight of 460.40 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol is sourced from PubChem (CID 135768800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).