(Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C23H21N3O4S — CID 108762436

IUPAC(Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)/C=C\c3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C23H21N3O4S/c1-15(27)24-13-17-2-6-18(7-3-17)19-14-31-23(25-19)26-22(28)9-5-16-4-8-20-21(12-16)30-11-10-29-20/h2-9,12,14H,10-11,13H2,1H3,(H,24,27)(H,25,26,28)/b9-5-
InChIKeyXECBRAUBVAJGQL-UITAMQMPSA-N
MW435.51 g/mol
LogP3.87
Rot. Bonds6

About (Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

(Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 108762436) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is (Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID108762436
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name(Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)/C=C\c3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C23H21N3O4S/c1-15(27)24-13-17-2-6-18(7-3-17)19-14-31-23(25-19)26-22(28)9-5-16-4-8-20-21(12-16)30-11-10-29-20/h2-9,12,14H,10-11,13H2,1H3,(H,24,27)(H,25,26,28)/b9-5-
InChIKeyXECBRAUBVAJGQL-UITAMQMPSA-N
XLogP3.87
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of (Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 108762436) is (Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is CC(=O)NCc1ccc(-c2csc(NC(=O)/C=C\c3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of (Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is XECBRAUBVAJGQL-UITAMQMPSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-15(27)24-13-17-2-6-18(7-3-17)19-14-31-23(25-19)26-22(28)9-5-16-4-8-20-21(12-16)30-11-10-29-20/h2-9,12,14H,10-11,13H2,1H3,(H,24,27)(H,25,26,28)/b9-5-.
What are the key properties of (Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
(Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 435.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 108762436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).