3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine

C23H16BrF2N3OS — CID 2415514

IUPAC3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(Br)cc1C=Nn1c(-c2ccc(F)cc2)cs/c1=N\c1ccc(F)cc1
InChIInChI=1S/C23H16BrF2N3OS/c1-30-22-11-4-17(24)12-16(22)13-27-29-21(15-2-5-18(25)6-3-15)14-31-23(29)28-20-9-7-19(26)8-10-20/h2-14H,1H3/b27-13?,28-23-
InChIKeyJRSSYBCCCCZHTR-ONPAYIQCSA-N
MW500.37 g/mol
LogP6.38
Rot. Bonds5

About 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine

3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine (PubChem CID 2415514) has the molecular formula C23H16BrF2N3OS and a molecular weight of 500.37 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine
PubChem CID2415514
Molecular FormulaC23H16BrF2N3OS
Molecular Weight500.37 g/mol
Exact Mass499.02
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(Br)cc1C=Nn1c(-c2ccc(F)cc2)cs/c1=N\c1ccc(F)cc1
InChIInChI=1S/C23H16BrF2N3OS/c1-30-22-11-4-17(24)12-16(22)13-27-29-21(15-2-5-18(25)6-3-15)14-31-23(29)28-20-9-7-19(26)8-10-20/h2-14H,1H3/b27-13?,28-23-
InChIKeyJRSSYBCCCCZHTR-ONPAYIQCSA-N
XLogP6.38
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.37
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[[2-(4-fluorophenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135553714
2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135677971
N,4-bis(4-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23989016
4-(1-benzofuran-2-yl)-3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23959793
(Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine
CID 6056191
3-[(2-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 2448034
4-(4-bromophenyl)-N-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine;hydrobromide
CID 2886991
4-bromo-2-[[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135548990
4-(4-chlorophenyl)-N-methyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 4314416
(Z)-3-[(Z)-(2,4-dimethylphenyl)methylideneamino]-4-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 7975591
4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520945
2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135709905

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine (CID 2415514) is 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine is COc1ccc(Br)cc1C=Nn1c(-c2ccc(F)cc2)cs/c1=N\c1ccc(F)cc1.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine?
The InChIKey is JRSSYBCCCCZHTR-ONPAYIQCSA-N. The full InChI is InChI=1S/C23H16BrF2N3OS/c1-30-22-11-4-17(24)12-16(22)13-27-29-21(15-2-5-18(25)6-3-15)14-31-23(29)28-20-9-7-19(26)8-10-20/h2-14H,1H3/b27-13?,28-23-.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine?
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 500.37 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2415514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).