3-cycloheptyl-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-2-imine

C17H20F2N2S — CID 23849634

IUPAC3-cycloheptyl-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-2-imine
SMILESCc1cs/c(=N\c2ccc(F)cc2F)n1C1CCCCCC1
InChIInChI=1S/C17H20F2N2S/c1-12-11-22-17(20-16-9-8-13(18)10-15(16)19)21(12)14-6-4-2-3-5-7-14/h8-11,14H,2-7H2,1H3/b20-17-
InChIKeyPDBZFWNHNQEQOK-JZJYNLBNSA-N
MW322.42 g/mol
LogP5.26
Rot. Bonds2

About 3-cycloheptyl-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-2-imine

3-cycloheptyl-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-2-imine (PubChem CID 23849634) has the molecular formula C17H20F2N2S and a molecular weight of 322.42 g/mol. Its IUPAC name is 3-cycloheptyl-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-cycloheptyl-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-2-imine
PubChem CID23849634
Molecular FormulaC17H20F2N2S
Molecular Weight322.42 g/mol
Exact Mass322.13
IUPAC Name3-cycloheptyl-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-2-imine
SMILESCc1cs/c(=N\c2ccc(F)cc2F)n1C1CCCCCC1
InChIInChI=1S/C17H20F2N2S/c1-12-11-22-17(20-16-9-8-13(18)10-15(16)19)21(12)14-6-4-2-3-5-7-14/h8-11,14H,2-7H2,1H3/b20-17-
InChIKeyPDBZFWNHNQEQOK-JZJYNLBNSA-N
XLogP5.26
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.42
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-2-imine?
The IUPAC name of 3-cycloheptyl-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-2-imine (CID 23849634) is 3-cycloheptyl-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-cycloheptyl-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-cycloheptyl-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-2-imine is Cc1cs/c(=N\c2ccc(F)cc2F)n1C1CCCCCC1.
What is the InChIKey of 3-cycloheptyl-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-2-imine?
The InChIKey is PDBZFWNHNQEQOK-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H20F2N2S/c1-12-11-22-17(20-16-9-8-13(18)10-15(16)19)21(12)14-6-4-2-3-5-7-14/h8-11,14H,2-7H2,1H3/b20-17-.
What are the key properties of 3-cycloheptyl-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-2-imine?
3-cycloheptyl-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-2-imine has a molecular weight of 322.42 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23849634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).