(3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate

C21H18N2O4S — CID 55643082

IUPAC(3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
SMILESCc1nc(COc2ccccc2/C=C/C(=O)Oc2cccc(C(N)=O)c2)cs1
InChIInChI=1S/C21H18N2O4S/c1-14-23-17(13-28-14)12-26-19-8-3-2-5-15(19)9-10-20(24)27-18-7-4-6-16(11-18)21(22)25/h2-11,13H,12H2,1H3,(H2,22,25)/b10-9+
InChIKeySTHANCXOAWHOJP-MDZDMXLPSA-N
MW394.45 g/mol
LogP3.75
Rot. Bonds7

About (3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate

(3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate (PubChem CID 55643082) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is (3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
PubChem CID55643082
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name(3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
SMILESCc1nc(COc2ccccc2/C=C/C(=O)Oc2cccc(C(N)=O)c2)cs1
InChIInChI=1S/C21H18N2O4S/c1-14-23-17(13-28-14)12-26-19-8-3-2-5-15(19)9-10-20(24)27-18-7-4-6-16(11-18)21(22)25/h2-11,13H,12H2,1H3,(H2,22,25)/b10-9+
InChIKeySTHANCXOAWHOJP-MDZDMXLPSA-N
XLogP3.75
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.75
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

(4-nitrophenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
CID 43038610
(4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
CID 16591387
3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614229
(E)-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 41464841
3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide
CID 24675985
N-[(3-ethoxyphenyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 55784159
3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide
CID 55727354
(E)-N-[2-(diethylamino)-2-oxoethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 48532439
(E)-N-[(3-fluorophenyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46424886
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide
CID 26053287
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide
CID 31840850
(E)-N-(4-fluoro-2-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24594483

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of (3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate (CID 55643082) is (3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for (3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for (3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate is Cc1nc(COc2ccccc2/C=C/C(=O)Oc2cccc(C(N)=O)c2)cs1.
What is the InChIKey of (3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
The InChIKey is STHANCXOAWHOJP-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-14-23-17(13-28-14)12-26-19-8-3-2-5-15(19)9-10-20(24)27-18-7-4-6-16(11-18)21(22)25/h2-11,13H,12H2,1H3,(H2,22,25)/b10-9+.
What are the key properties of (3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
(3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate has a molecular weight of 394.45 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 55643082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).