[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

C20H19ClN2O3S — CID 2425635

IUPAC[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESCc1ccc(/N=C2\SCCCN2C(=O)[C@@H]2COc3ccccc3O2)cc1Cl
InChIInChI=1S/C20H19ClN2O3S/c1-13-7-8-14(11-15(13)21)22-20-23(9-4-10-27-20)19(24)18-12-25-16-5-2-3-6-17(16)26-18/h2-3,5-8,11,18H,4,9-10,12H2,1H3/b22-20-/t18-/m0/s1
InChIKeyHUIACRKRWLGKDP-BKBKCADHSA-N
MW402.90 g/mol
LogP4.44
Rot. Bonds2

About [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (PubChem CID 2425635) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.

Molecular Properties

Compound Name[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
PubChem CID2425635
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESCc1ccc(/N=C2\SCCCN2C(=O)[C@@H]2COc3ccccc3O2)cc1Cl
InChIInChI=1S/C20H19ClN2O3S/c1-13-7-8-14(11-15(13)21)22-20-23(9-4-10-27-20)19(24)18-12-25-16-5-2-3-6-17(16)26-18/h2-3,5-8,11,18H,4,9-10,12H2,1H3/b22-20-/t18-/m0/s1
InChIKeyHUIACRKRWLGKDP-BKBKCADHSA-N
XLogP4.44
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)methanone
CID 95776799
2,3-dihydro-1,4-benzodioxin-3-yl(2,3-dihydroindol-1-yl)methanone
CID 2999350
(3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41000679
(3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731678
[2-(2-chlorophenyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 120739682
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 51231675
(3R)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7152690
2,3-dihydro-1,4-benzodioxin-3-yl-(3,3-dimethylpiperazin-1-yl)methanone
CID 79507163

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The IUPAC name of [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (CID 2425635) is [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.
What is the SMILES notation for [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The canonical SMILES for [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is Cc1ccc(/N=C2\SCCCN2C(=O)[C@@H]2COc3ccccc3O2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The InChIKey is HUIACRKRWLGKDP-BKBKCADHSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-13-7-8-14(11-15(13)21)22-20-23(9-4-10-27-20)19(24)18-12-25-16-5-2-3-6-17(16)26-18/h2-3,5-8,11,18H,4,9-10,12H2,1H3/b22-20-/t18-/m0/s1.
What are the key properties of [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone has a molecular weight of 402.90 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is sourced from PubChem (CID 2425635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).