N-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]amino]phenyl]acetamide

C22H23N3O4S — CID 42950298

IUPACN-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]amino]phenyl]acetamide
SMILESCOCCn1c(-c2ccc3c(c2)OCCO3)cs/c1=N\c1cccc(NC(C)=O)c1
InChIInChI=1S/C22H23N3O4S/c1-15(26)23-17-4-3-5-18(13-17)24-22-25(8-9-27-2)19(14-30-22)16-6-7-20-21(12-16)29-11-10-28-20/h3-7,12-14H,8-11H2,1-2H3,(H,23,26)/b24-22-
InChIKeyZANKXGZJTGRVKU-GYHWCHFESA-N
MW425.51 g/mol
LogP3.83
Rot. Bonds6

About N-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]amino]phenyl]acetamide

N-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]amino]phenyl]acetamide (PubChem CID 42950298) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]amino]phenyl]acetamide
PubChem CID42950298
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]amino]phenyl]acetamide
SMILESCOCCn1c(-c2ccc3c(c2)OCCO3)cs/c1=N\c1cccc(NC(C)=O)c1
InChIInChI=1S/C22H23N3O4S/c1-15(26)23-17-4-3-5-18(13-17)24-22-25(8-9-27-2)19(14-30-22)16-6-7-20-21(12-16)29-11-10-28-20/h3-7,12-14H,8-11H2,1-2H3,(H,23,26)/b24-22-
InChIKeyZANKXGZJTGRVKU-GYHWCHFESA-N
XLogP3.83
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]amino]phenyl]acetamide (CID 42950298) is N-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]amino]phenyl]acetamide is COCCn1c(-c2ccc3c(c2)OCCO3)cs/c1=N\c1cccc(NC(C)=O)c1.
What is the InChIKey of N-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]amino]phenyl]acetamide?
The InChIKey is ZANKXGZJTGRVKU-GYHWCHFESA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-15(26)23-17-4-3-5-18(13-17)24-22-25(8-9-27-2)19(14-30-22)16-6-7-20-21(12-16)29-11-10-28-20/h3-7,12-14H,8-11H2,1-2H3,(H,23,26)/b24-22-.
What are the key properties of N-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]amino]phenyl]acetamide?
N-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]amino]phenyl]acetamide has a molecular weight of 425.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]amino]phenyl]acetamide is sourced from PubChem (CID 42950298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).