2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate

C21H19N2O5S- — CID 9033299

IUPAC2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(C(=O)/C=C/c2cc(C)n(-c3nccs3)c2C)ccc1OCC(=O)[O-]
InChIInChI=1S/C21H20N2O5S/c1-13-10-15(14(2)23(13)21-22-8-9-29-21)4-6-17(24)16-5-7-18(19(11-16)27-3)28-12-20(25)26/h4-11H,12H2,1-3H3,(H,25,26)/p-1/b6-4+
InChIKeyBGCFBDUYWXZEMQ-GQCTYLIASA-M
MW411.46 g/mol
LogP2.58
Rot. Bonds8

About 2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate

2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate (PubChem CID 9033299) has the molecular formula C21H19N2O5S- and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate
PubChem CID9033299
Molecular FormulaC21H19N2O5S-
Molecular Weight411.46 g/mol
Exact Mass411.10
IUPAC Name2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(C(=O)/C=C/c2cc(C)n(-c3nccs3)c2C)ccc1OCC(=O)[O-]
InChIInChI=1S/C21H20N2O5S/c1-13-10-15(14(2)23(13)21-22-8-9-29-21)4-6-17(24)16-5-7-18(19(11-16)27-3)28-12-20(25)26/h4-11H,12H2,1-3H3,(H,25,26)/p-1/b6-4+
InChIKeyBGCFBDUYWXZEMQ-GQCTYLIASA-M
XLogP2.58
TPSA93.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 9030150
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9448678
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 7973436
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8856878
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903825
[2-(cyclopentylamino)-2-oxoethyl] 3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
CID 71901556
(4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
CID 46659800
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9448682
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 9448690
2-[4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 8882805
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708887

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate?
The IUPAC name of 2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate (CID 9033299) is 2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate is COc1cc(C(=O)/C=C/c2cc(C)n(-c3nccs3)c2C)ccc1OCC(=O)[O-].
What is the InChIKey of 2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate?
The InChIKey is BGCFBDUYWXZEMQ-GQCTYLIASA-M. The full InChI is InChI=1S/C21H20N2O5S/c1-13-10-15(14(2)23(13)21-22-8-9-29-21)4-6-17(24)16-5-7-18(19(11-16)27-3)28-12-20(25)26/h4-11H,12H2,1-3H3,(H,25,26)/p-1/b6-4+.
What are the key properties of 2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate?
2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate has a molecular weight of 411.46 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 9033299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).