3-bromo-N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]benzohydrazide

C21H19BrN3O3S+ — CID 4554762

IUPAC3-bromo-N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]benzohydrazide
SMILESC=CC[n+]1c(-c2ccc3c(c2)OCCO3)csc1NNC(=O)c1cccc(Br)c1
InChIInChI=1S/C21H18BrN3O3S/c1-2-8-25-17(14-6-7-18-19(12-14)28-10-9-27-18)13-29-21(25)24-23-20(26)15-4-3-5-16(22)11-15/h2-7,11-13H,1,8-10H2,(H,23,26)/p+1
InChIKeyIYKOHLRKPADHFA-UHFFFAOYSA-O
MW473.37 g/mol
LogP4.18
Rot. Bonds6

About 3-bromo-N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]benzohydrazide

3-bromo-N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]benzohydrazide (PubChem CID 4554762) has the molecular formula C21H19BrN3O3S+ and a molecular weight of 473.37 g/mol. Its IUPAC name is 3-bromo-N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]benzohydrazide
PubChem CID4554762
Molecular FormulaC21H19BrN3O3S+
Molecular Weight473.37 g/mol
Exact Mass472.03
IUPAC Name3-bromo-N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]benzohydrazide
SMILESC=CC[n+]1c(-c2ccc3c(c2)OCCO3)csc1NNC(=O)c1cccc(Br)c1
InChIInChI=1S/C21H18BrN3O3S/c1-2-8-25-17(14-6-7-18-19(12-14)28-10-9-27-18)13-29-21(25)24-23-20(26)15-4-3-5-16(22)11-15/h2-7,11-13H,1,8-10H2,(H,23,26)/p+1
InChIKeyIYKOHLRKPADHFA-UHFFFAOYSA-O
XLogP4.18
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(3-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1042549
3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide
CID 2220429
3-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]benzamide
CID 113091256
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55334288
prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoate
CID 2257782
3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 3475244
3-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]benzamide
CID 16822351
N'-thiophen-2-yl-1,3-benzodioxole-5-carbohydrazide
CID 123140654
N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 23770948
N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275432
N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55332469
3-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 5162316

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]benzohydrazide?
The IUPAC name of 3-bromo-N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]benzohydrazide (CID 4554762) is 3-bromo-N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]benzohydrazide.
What is the SMILES notation for 3-bromo-N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]benzohydrazide?
The canonical SMILES for 3-bromo-N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]benzohydrazide is C=CC[n+]1c(-c2ccc3c(c2)OCCO3)csc1NNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]benzohydrazide?
The InChIKey is IYKOHLRKPADHFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18BrN3O3S/c1-2-8-25-17(14-6-7-18-19(12-14)28-10-9-27-18)13-29-21(25)24-23-20(26)15-4-3-5-16(22)11-15/h2-7,11-13H,1,8-10H2,(H,23,26)/p+1.
What are the key properties of 3-bromo-N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]benzohydrazide?
3-bromo-N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]benzohydrazide has a molecular weight of 473.37 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]benzohydrazide is sourced from PubChem (CID 4554762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).