(E)-N-(1,1-dioxothiolan-3-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide

C21H24N2O4S2 — CID 60560733

IUPAC(E)-N-(1,1-dioxothiolan-3-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCN(C(=O)/C=C/c1ccccc1OCc1csc(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N2O4S2/c1-3-11-23(19-10-12-29(25,26)15-19)21(24)9-8-17-6-4-5-7-20(17)27-13-18-14-28-16(2)22-18/h3-9,14,19H,1,10-13,15H2,2H3/b9-8+
InChIKeyBZLJTOYXLBLWNL-CMDGGOBGSA-N
MW432.57 g/mol
LogP3.25
Rot. Bonds8

About (E)-N-(1,1-dioxothiolan-3-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide

(E)-N-(1,1-dioxothiolan-3-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide (PubChem CID 60560733) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (E)-N-(1,1-dioxothiolan-3-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-dioxothiolan-3-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide
PubChem CID60560733
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name(E)-N-(1,1-dioxothiolan-3-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCN(C(=O)/C=C/c1ccccc1OCc1csc(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N2O4S2/c1-3-11-23(19-10-12-29(25,26)15-19)21(24)9-8-17-6-4-5-7-20(17)27-13-18-14-28-16(2)22-18/h3-9,14,19H,1,10-13,15H2,2H3/b9-8+
InChIKeyBZLJTOYXLBLWNL-CMDGGOBGSA-N
XLogP3.25
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,1-dioxothiolan-3-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide
CID 60560734
(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-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 41464841
(E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 60560664
methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate
CID 55514232
2-[(1,1-dioxothiolan-3-yl)-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]acetic acid
CID 60844849
(E)-N-[2-(diethylamino)-2-oxoethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 48532439
(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 42931939
(E)-N-(furan-2-ylmethyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 43039218
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide
CID 26053287
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 55894467

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide (CID 60560733) is (E)-N-(1,1-dioxothiolan-3-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,1-dioxothiolan-3-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-N-(1,1-dioxothiolan-3-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide is C=CCN(C(=O)/C=C/c1ccccc1OCc1csc(C)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-(1,1-dioxothiolan-3-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide?
The InChIKey is BZLJTOYXLBLWNL-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-3-11-23(19-10-12-29(25,26)15-19)21(24)9-8-17-6-4-5-7-20(17)27-13-18-14-28-16(2)22-18/h3-9,14,19H,1,10-13,15H2,2H3/b9-8+.
What are the key properties of (E)-N-(1,1-dioxothiolan-3-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide?
(E)-N-(1,1-dioxothiolan-3-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide has a molecular weight of 432.57 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,1-dioxothiolan-3-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 60560733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).