(E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide

C25H25N3O4S — CID 108754646

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)C(C)(C)C(=O)N4C)cs2)cc1OC
InChIInChI=1S/C25H25N3O4S/c1-25(2)17-13-16(8-9-19(17)28(3)23(25)30)18-14-33-24(26-18)27-22(29)11-7-15-6-10-20(31-4)21(12-15)32-5/h6-14H,1-5H3,(H,26,27,29)/b11-7+
InChIKeyGSAJQDQQUIFNEW-YRNVUSSQSA-N
MW463.56 g/mol
LogP4.73
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 108754646) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID108754646
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)C(C)(C)C(=O)N4C)cs2)cc1OC
InChIInChI=1S/C25H25N3O4S/c1-25(2)17-13-16(8-9-19(17)28(3)23(25)30)18-14-33-24(26-18)27-22(29)11-7-15-6-10-20(31-4)21(12-15)32-5/h6-14H,1-5H3,(H,26,27,29)/b11-7+
InChIKeyGSAJQDQQUIFNEW-YRNVUSSQSA-N
XLogP4.73
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(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
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4641140
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 108756821
2-(2-methoxyethoxy)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 108731053
(E)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 8511397
3-chloro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]propanamide
CID 108754688
3-bromo-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]propanamide
CID 108731130
3-methyl-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]butanamide
CID 108754604
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 4074908
(E)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 7583048

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (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) is (E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)C(C)(C)C(=O)N4C)cs2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is GSAJQDQQUIFNEW-YRNVUSSQSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-25(2)17-13-16(8-9-19(17)28(3)23(25)30)18-14-33-24(26-18)27-22(29)11-7-15-6-10-20(31-4)21(12-15)32-5/h6-14H,1-5H3,(H,26,27,29)/b11-7+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 463.56 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 108754646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).