N'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C21H19N3O4S2 — CID 3951277

IUPACN'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1ccc(-c2csc(=S)n2CC(=O)NNC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C21H19N3O4S2/c1-13-6-8-14(9-7-13)15-12-30-21(29)24(15)10-19(25)22-23-20(26)18-11-27-16-4-2-3-5-17(16)28-18/h2-9,12,18H,10-11H2,1H3,(H,22,25)(H,23,26)
InChIKeyPCFCTSXLYSWIMZ-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.24
Rot. Bonds4

About N'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

N'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 3951277) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is N'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID3951277
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC NameN'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1ccc(-c2csc(=S)n2CC(=O)NNC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C21H19N3O4S2/c1-13-6-8-14(9-7-13)15-12-30-21(29)24(15)10-19(25)22-23-20(26)18-11-27-16-4-2-3-5-17(16)28-18/h2-9,12,18H,10-11H2,1H3,(H,22,25)(H,23,26)
InChIKeyPCFCTSXLYSWIMZ-UHFFFAOYSA-N
XLogP3.24
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 26799774
2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8785571
N'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 46664397
(3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 6599199
(3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8763529
(3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7728635
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
N'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3143898
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N'-(3-phenoxypropanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3619045
(3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2409763
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 3951277) is N'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is Cc1ccc(-c2csc(=S)n2CC(=O)NNC(=O)C2COc3ccccc3O2)cc1.
What is the InChIKey of N'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is PCFCTSXLYSWIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-13-6-8-14(9-7-13)15-12-30-21(29)24(15)10-19(25)22-23-20(26)18-11-27-16-4-2-3-5-17(16)28-18/h2-9,12,18H,10-11H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 441.53 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 3951277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).