1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone

C20H19N3OS2 — CID 16549450

IUPAC1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone
SMILESCc1cccc(C)c1/N=C1\SCCCN1C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C20H19N3OS2/c1-13-5-3-6-14(2)18(13)22-20-23(9-4-10-25-20)19(24)15-7-8-16-17(11-15)26-12-21-16/h3,5-8,11-12H,4,9-10H2,1-2H3/b22-20-
InChIKeyMORXMRFJSLZKDP-XDOYNYLZSA-N
MW381.53 g/mol
LogP5.18
Rot. Bonds2

About 1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone

1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone (PubChem CID 16549450) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone
PubChem CID16549450
Molecular FormulaC20H19N3OS2
Molecular Weight381.53 g/mol
Exact Mass381.10
IUPAC Name1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone
SMILESCc1cccc(C)c1/N=C1\SCCCN1C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C20H19N3OS2/c1-13-5-3-6-14(2)18(13)22-20-23(9-4-10-25-20)19(24)15-7-8-16-17(11-15)26-12-21-16/h3,5-8,11-12H,4,9-10H2,1-2H3/b22-20-
InChIKeyMORXMRFJSLZKDP-XDOYNYLZSA-N
XLogP5.18
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.53
LogP ≤ 55.18
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

4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile
CID 8800345
1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102399
[2-(4-ethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3-methylphenyl)methanone
CID 7948630
N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 16546690
3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile
CID 7943512
[2-(2,5-dimethylphenyl)imino-1,3-thiazinan-3-yl]-naphthalen-2-ylmethanone
CID 7943468
[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3-methylphenyl)methanone
CID 8781045
1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123521
1-[4-[[3-(3,4-dichlorobenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone
CID 7943591
1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 135100239
1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone
CID 7943621
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410984

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone (CID 16549450) is 1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone is Cc1cccc(C)c1/N=C1\SCCCN1C(=O)c1ccc2ncsc2c1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone?
The InChIKey is MORXMRFJSLZKDP-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19N3OS2/c1-13-5-3-6-14(2)18(13)22-20-23(9-4-10-25-20)19(24)15-7-8-16-17(11-15)26-12-21-16/h3,5-8,11-12H,4,9-10H2,1-2H3/b22-20-.
What are the key properties of 1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone?
1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone has a molecular weight of 381.53 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone is sourced from PubChem (CID 16549450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).