[2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate

C29H26N2O4S — CID 108761235

IUPAC[2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1cc(/C=C/C(=O)NCc2ccc(-c3nc(-c4ccc(C)cc4)cs3)cc2)ccc1OC(C)=O
InChIInChI=1S/C29H26N2O4S/c1-19-4-10-23(11-5-19)25-18-36-29(31-25)24-12-6-22(7-13-24)17-30-28(33)15-9-21-8-14-26(35-20(2)32)27(16-21)34-3/h4-16,18H,17H2,1-3H3,(H,30,33)/b15-9+
InChIKeyBKAMZCIAPNGAIV-OQLLNIDSSA-N
MW498.60 g/mol
LogP6.05
Rot. Bonds8

About [2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate

[2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 108761235) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID108761235
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Name[2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1cc(/C=C/C(=O)NCc2ccc(-c3nc(-c4ccc(C)cc4)cs3)cc2)ccc1OC(C)=O
InChIInChI=1S/C29H26N2O4S/c1-19-4-10-23(11-5-19)25-18-36-29(31-25)24-12-6-22(7-13-24)17-30-28(33)15-9-21-8-14-26(35-20(2)32)27(16-21)34-3/h4-16,18H,17H2,1-3H3,(H,30,33)/b15-9+
InChIKeyBKAMZCIAPNGAIV-OQLLNIDSSA-N
XLogP6.05
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide
CID 108761232
(E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 108749601
2-methoxy-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]acetamide
CID 108738461
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426
(E)-3-(2-methoxy-5-methylphenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 78840707
methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate
CID 75618723
(E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide
CID 7522136
(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide
CID 25281736
N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108725348
phenyl N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate
CID 108738413
2-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108749589

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate (CID 108761235) is [2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate is COc1cc(/C=C/C(=O)NCc2ccc(-c3nc(-c4ccc(C)cc4)cs3)cc2)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is BKAMZCIAPNGAIV-OQLLNIDSSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-19-4-10-23(11-5-19)25-18-36-29(31-25)24-12-6-22(7-13-24)17-30-28(33)15-9-21-8-14-26(35-20(2)32)27(16-21)34-3/h4-16,18H,17H2,1-3H3,(H,30,33)/b15-9+.
What are the key properties of [2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate?
[2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 498.60 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 108761235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).