(2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one

C20H18ClN3O2S2 — CID 40855992

IUPAC(2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESC[C@H]1Sc2ccc(C(=O)N3CCCS/C3=N\c3ccccc3Cl)cc2NC1=O
InChIInChI=1S/C20H18ClN3O2S2/c1-12-18(25)22-16-11-13(7-8-17(16)28-12)19(26)24-9-4-10-27-20(24)23-15-6-3-2-5-14(15)21/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,25)/b23-20-/t12-/m1/s1
InChIKeyUZPXJLAXWIVHQM-GCDPVWBDSA-N
MW431.97 g/mol
LogP5.04
Rot. Bonds2

About (2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one

(2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 40855992) has the molecular formula C20H18ClN3O2S2 and a molecular weight of 431.97 g/mol. Its IUPAC name is (2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID40855992
Molecular FormulaC20H18ClN3O2S2
Molecular Weight431.97 g/mol
Exact Mass431.05
IUPAC Name(2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESC[C@H]1Sc2ccc(C(=O)N3CCCS/C3=N\c3ccccc3Cl)cc2NC1=O
InChIInChI=1S/C20H18ClN3O2S2/c1-12-18(25)22-16-11-13(7-8-17(16)28-12)19(26)24-9-4-10-27-20(24)23-15-6-3-2-5-14(15)21/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,25)/b23-20-/t12-/m1/s1
InChIKeyUZPXJLAXWIVHQM-GCDPVWBDSA-N
XLogP5.04
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 7779318
N-(2-chlorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51148430
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 162521067
[2-(2-chlorophenyl)imino-1,3-thiazinan-3-yl]-cyclopentylmethanone
CID 7921363
2-chloro-N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
CID 110778816
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid
CID 125145617
6-[2-(aminomethyl)piperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119467122
N,N,2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42886140
6-[4-(azepan-1-ylsulfonyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 16602212
2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 162521097
phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate
CID 51122964
(2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 26446999

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one (CID 40855992) is (2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one is C[C@H]1Sc2ccc(C(=O)N3CCCS/C3=N\c3ccccc3Cl)cc2NC1=O.
What is the InChIKey of (2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is UZPXJLAXWIVHQM-GCDPVWBDSA-N. The full InChI is InChI=1S/C20H18ClN3O2S2/c1-12-18(25)22-16-11-13(7-8-17(16)28-12)19(26)24-9-4-10-27-20(24)23-15-6-3-2-5-14(15)21/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,25)/b23-20-/t12-/m1/s1.
What are the key properties of (2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
(2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 431.97 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 40855992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).