N-[3-[(Z)-N-[2-(3,4-dimethylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenyl]acetamide

C27H25FN4OS — CID 6265872

IUPACN-[3-[(Z)-N-[2-(3,4-dimethylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(/C(C)=N\n2c(-c3ccc(F)cc3)cs/c2=N\c2ccc(C)c(C)c2)c1
InChIInChI=1S/C27H25FN4OS/c1-17-8-13-25(14-18(17)2)30-27-32(26(16-34-27)21-9-11-23(28)12-10-21)31-19(3)22-6-5-7-24(15-22)29-20(4)33/h5-16H,1-4H3,(H,29,33)/b30-27-,31-19-
InChIKeyJWPNJPCXNYJVOZ-PZXKRERVSA-N
MW472.59 g/mol
LogP6.44
Rot. Bonds5

About N-[3-[(Z)-N-[2-(3,4-dimethylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenyl]acetamide

N-[3-[(Z)-N-[2-(3,4-dimethylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenyl]acetamide (PubChem CID 6265872) has the molecular formula C27H25FN4OS and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[3-[(Z)-N-[2-(3,4-dimethylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(Z)-N-[2-(3,4-dimethylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenyl]acetamide
PubChem CID6265872
Molecular FormulaC27H25FN4OS
Molecular Weight472.59 g/mol
Exact Mass472.17
IUPAC NameN-[3-[(Z)-N-[2-(3,4-dimethylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(/C(C)=N\n2c(-c3ccc(F)cc3)cs/c2=N\c2ccc(C)c(C)c2)c1
InChIInChI=1S/C27H25FN4OS/c1-17-8-13-25(14-18(17)2)30-27-32(26(16-34-27)21-9-11-23(28)12-10-21)31-19(3)22-6-5-7-24(15-22)29-20(4)33/h5-16H,1-4H3,(H,29,33)/b30-27-,31-19-
InChIKeyJWPNJPCXNYJVOZ-PZXKRERVSA-N
XLogP6.44
TPSA58.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.44
H-Bond Donors ≤ 51
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 N-[3-[(Z)-N-[2-(3,4-dimethylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenyl]acetamide?
The IUPAC name of N-[3-[(Z)-N-[2-(3,4-dimethylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenyl]acetamide (CID 6265872) is N-[3-[(Z)-N-[2-(3,4-dimethylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(Z)-N-[2-(3,4-dimethylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenyl]acetamide?
The canonical SMILES for N-[3-[(Z)-N-[2-(3,4-dimethylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenyl]acetamide is CC(=O)Nc1cccc(/C(C)=N\n2c(-c3ccc(F)cc3)cs/c2=N\c2ccc(C)c(C)c2)c1.
What is the InChIKey of N-[3-[(Z)-N-[2-(3,4-dimethylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenyl]acetamide?
The InChIKey is JWPNJPCXNYJVOZ-PZXKRERVSA-N. The full InChI is InChI=1S/C27H25FN4OS/c1-17-8-13-25(14-18(17)2)30-27-32(26(16-34-27)21-9-11-23(28)12-10-21)31-19(3)22-6-5-7-24(15-22)29-20(4)33/h5-16H,1-4H3,(H,29,33)/b30-27-,31-19-.
What are the key properties of N-[3-[(Z)-N-[2-(3,4-dimethylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenyl]acetamide?
N-[3-[(Z)-N-[2-(3,4-dimethylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenyl]acetamide has a molecular weight of 472.59 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-N-[2-(3,4-dimethylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenyl]acetamide is sourced from PubChem (CID 6265872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).