2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine

C12H12ClFN4OS — CID 168627121

IUPAC2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCOc1c(Cl)ccc(C=NNc2nc(N)cs2)c1F
InChIInChI=1S/C12H12ClFN4OS/c1-2-19-11-8(13)4-3-7(10(11)14)5-16-18-12-17-9(15)6-20-12/h3-6H,2,15H2,1H3,(H,17,18)
InChIKeyWDGDHHGSEJUUBZ-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.36
Rot. Bonds5

About 2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168627121) has the molecular formula C12H12ClFN4OS and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168627121
Molecular FormulaC12H12ClFN4OS
Molecular Weight314.77 g/mol
Exact Mass314.04
IUPAC Name2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCOc1c(Cl)ccc(C=NNc2nc(N)cs2)c1F
InChIInChI=1S/C12H12ClFN4OS/c1-2-19-11-8(13)4-3-7(10(11)14)5-16-18-12-17-9(15)6-20-12/h3-6H,2,15H2,1H3,(H,17,18)
InChIKeyWDGDHHGSEJUUBZ-UHFFFAOYSA-N
XLogP3.36
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(1-fluoronaphthalen-2-yl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628178
2-N-[(2,4-difluoro-3-methylphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625881
2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627558
2-N-[(4-chloro-2,3,6-trifluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628077
2-N-[(2-pentoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625942
2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627506
2-N-(naphthalen-1-ylmethylideneamino)-1,3-thiazole-2,4-diamine
CID 168625528
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromo-6-ethoxyphenol
CID 168626937
2-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627564
2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626909
2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627563
2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626009

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine (CID 168627121) is 2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine is CCOc1c(Cl)ccc(C=NNc2nc(N)cs2)c1F.
What is the InChIKey of 2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is WDGDHHGSEJUUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4OS/c1-2-19-11-8(13)4-3-7(10(11)14)5-16-18-12-17-9(15)6-20-12/h3-6H,2,15H2,1H3,(H,17,18).
What are the key properties of 2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 314.77 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168627121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).