N-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide

C28H26FN3O3S — CID 90488296

IUPACN-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)/N=c2\sc(C)c(C)n2Cc2ccc(C(=O)NCc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C28H26FN3O3S/c1-18-19(2)36-28(31-27(34)23-5-4-6-25(15-23)35-3)32(18)17-21-7-11-22(12-8-21)26(33)30-16-20-9-13-24(29)14-10-20/h4-15H,16-17H2,1-3H3,(H,30,33)/b31-28-
InChIKeyLGSLFTHWHCHULP-PNOGMODKSA-N
MW503.60 g/mol
LogP5.03
Rot. Bonds7

About N-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide

N-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide (PubChem CID 90488296) has the molecular formula C28H26FN3O3S and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide
PubChem CID90488296
Molecular FormulaC28H26FN3O3S
Molecular Weight503.60 g/mol
Exact Mass503.17
IUPAC NameN-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)/N=c2\sc(C)c(C)n2Cc2ccc(C(=O)NCc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C28H26FN3O3S/c1-18-19(2)36-28(31-27(34)23-5-4-6-25(15-23)35-3)32(18)17-21-7-11-22(12-8-21)26(33)30-16-20-9-13-24(29)14-10-20/h4-15H,16-17H2,1-3H3,(H,30,33)/b31-28-
InChIKeyLGSLFTHWHCHULP-PNOGMODKSA-N
XLogP5.03
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide?
The IUPAC name of N-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide (CID 90488296) is N-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide.
What is the SMILES notation for N-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide?
The canonical SMILES for N-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide is COc1cccc(C(=O)/N=c2\sc(C)c(C)n2Cc2ccc(C(=O)NCc3ccc(F)cc3)cc2)c1.
What is the InChIKey of N-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide?
The InChIKey is LGSLFTHWHCHULP-PNOGMODKSA-N. The full InChI is InChI=1S/C28H26FN3O3S/c1-18-19(2)36-28(31-27(34)23-5-4-6-25(15-23)35-3)32(18)17-21-7-11-22(12-8-21)26(33)30-16-20-9-13-24(29)14-10-20/h4-15H,16-17H2,1-3H3,(H,30,33)/b31-28-.
What are the key properties of N-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide?
N-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide has a molecular weight of 503.60 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide is sourced from PubChem (CID 90488296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).