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

C20H15N3O5S — CID 3535396

IUPACN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C20H15N3O5S/c24-19(8-3-13-1-5-15(6-2-13)23(25)26)22-20-21-16(12-29-20)14-4-7-17-18(11-14)28-10-9-27-17/h1-8,11-12H,9-10H2,(H,21,22,24)
InChIKeyCARFBNOSHMJSQS-UHFFFAOYSA-N
MW409.42 g/mol
LogP4.14
Rot. Bonds5

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

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 3535396) has the molecular formula C20H15N3O5S and a molecular weight of 409.42 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID3535396
Molecular FormulaC20H15N3O5S
Molecular Weight409.42 g/mol
Exact Mass409.07
IUPAC NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C20H15N3O5S/c24-19(8-3-13-1-5-15(6-2-13)23(25)26)22-20-21-16(12-29-20)14-4-7-17-18(11-14)28-10-9-27-17/h1-8,11-12H,9-10H2,(H,21,22,24)
InChIKeyCARFBNOSHMJSQS-UHFFFAOYSA-N
XLogP4.14
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 16910398
(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 16547036
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 4608443
3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4157485
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 39072180
(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
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7915478
3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4192779
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 5079800
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 5253857
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pent-2-enamide
CID 90893343

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 3535396) is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is CARFBNOSHMJSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5S/c24-19(8-3-13-1-5-15(6-2-13)23(25)26)22-20-21-16(12-29-20)14-4-7-17-18(11-14)28-10-9-27-17/h1-8,11-12H,9-10H2,(H,21,22,24).
What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 409.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3535396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).