methyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate

C25H23N3O4S — CID 108731016

IUPACmethyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)C(C)(C)C(=O)N4C)cs2)cc1
InChIInChI=1S/C25H23N3O4S/c1-25(2)18-13-17(10-11-20(18)28(3)23(25)31)19-14-33-24(26-19)27-21(29)12-7-15-5-8-16(9-6-15)22(30)32-4/h5-14H,1-4H3,(H,26,27,29)/b12-7+
InChIKeyNLNBCMGOFVZCNU-KPKJPENVSA-N
MW461.54 g/mol
LogP4.50
Rot. Bonds5

About methyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate

methyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate (PubChem CID 108731016) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is methyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate
PubChem CID108731016
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Namemethyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)C(C)(C)C(=O)N4C)cs2)cc1
InChIInChI=1S/C25H23N3O4S/c1-25(2)18-13-17(10-11-20(18)28(3)23(25)31)19-14-33-24(26-19)27-21(29)12-7-15-5-8-16(9-6-15)22(30)32-4/h5-14H,1-4H3,(H,26,27,29)/b12-7+
InChIKeyNLNBCMGOFVZCNU-KPKJPENVSA-N
XLogP4.50
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate with MolForge

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 108754646
(E)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]but-2-enamide
CID 108754588
2-methyl-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 108731032
2-(2-methoxyethoxy)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 108731053
4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 108754607
3-chloro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]propanamide
CID 108754688
3-methyl-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]butanamide
CID 108754604
3-bromo-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]propanamide
CID 108731130
N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 108754689
3-(4-methoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2790166
N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]methanesulfonamide
CID 108781169
3-(4-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4564383

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate (CID 108731016) is methyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)C(C)(C)C(=O)N4C)cs2)cc1.
What is the InChIKey of methyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate?
The InChIKey is NLNBCMGOFVZCNU-KPKJPENVSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-25(2)18-13-17(10-11-20(18)28(3)23(25)31)19-14-33-24(26-19)27-21(29)12-7-15-5-8-16(9-6-15)22(30)32-4/h5-14H,1-4H3,(H,26,27,29)/b12-7+.
What are the key properties of methyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate?
methyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate has a molecular weight of 461.54 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate is sourced from PubChem (CID 108731016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).