4-(4-cyclohexylphenyl)-N-(2,4-difluorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine

C27H25F2N3S2 — CID 4563523

IUPAC4-(4-cyclohexylphenyl)-N-(2,4-difluorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCc1ccc(C=Nn2c(-c3ccc(C4CCCCC4)cc3)cs/c2=N\c2ccc(F)cc2F)s1
InChIInChI=1S/C27H25F2N3S2/c1-18-7-13-23(34-18)16-30-32-26(17-33-27(32)31-25-14-12-22(28)15-24(25)29)21-10-8-20(9-11-21)19-5-3-2-4-6-19/h7-17,19H,2-6H2,1H3/b30-16?,31-27-
InChIKeyNGCGWTVOKCKSRK-SCRNSUDBSA-N
MW493.65 g/mol
LogP8.03
Rot. Bonds5

About 4-(4-cyclohexylphenyl)-N-(2,4-difluorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine

4-(4-cyclohexylphenyl)-N-(2,4-difluorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 4563523) has the molecular formula C27H25F2N3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 4-(4-cyclohexylphenyl)-N-(2,4-difluorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-cyclohexylphenyl)-N-(2,4-difluorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID4563523
Molecular FormulaC27H25F2N3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC Name4-(4-cyclohexylphenyl)-N-(2,4-difluorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCc1ccc(C=Nn2c(-c3ccc(C4CCCCC4)cc3)cs/c2=N\c2ccc(F)cc2F)s1
InChIInChI=1S/C27H25F2N3S2/c1-18-7-13-23(34-18)16-30-32-26(17-33-27(32)31-25-14-12-22(28)15-24(25)29)21-10-8-20(9-11-21)19-5-3-2-4-6-19/h7-17,19H,2-6H2,1H3/b30-16?,31-27-
InChIKeyNGCGWTVOKCKSRK-SCRNSUDBSA-N
XLogP8.03
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylphenyl)-N-(2,4-difluorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-cyclohexylphenyl)-N-(2,4-difluorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine (CID 4563523) is 4-(4-cyclohexylphenyl)-N-(2,4-difluorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-cyclohexylphenyl)-N-(2,4-difluorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-cyclohexylphenyl)-N-(2,4-difluorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine is Cc1ccc(C=Nn2c(-c3ccc(C4CCCCC4)cc3)cs/c2=N\c2ccc(F)cc2F)s1.
What is the InChIKey of 4-(4-cyclohexylphenyl)-N-(2,4-difluorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is NGCGWTVOKCKSRK-SCRNSUDBSA-N. The full InChI is InChI=1S/C27H25F2N3S2/c1-18-7-13-23(34-18)16-30-32-26(17-33-27(32)31-25-14-12-22(28)15-24(25)29)21-10-8-20(9-11-21)19-5-3-2-4-6-19/h7-17,19H,2-6H2,1H3/b30-16?,31-27-.
What are the key properties of 4-(4-cyclohexylphenyl)-N-(2,4-difluorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine?
4-(4-cyclohexylphenyl)-N-(2,4-difluorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 493.65 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylphenyl)-N-(2,4-difluorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 4563523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).