(2S,3S)-3-methyl-3-phenyl-2-propyl-2,4-dihydro-1,4-benzothiazine

C18H21NS — CID 146168992

IUPAC(2S,3S)-3-methyl-3-phenyl-2-propyl-2,4-dihydro-1,4-benzothiazine
SMILESCCC[C@@H]1Sc2ccccc2N[C@@]1(C)c1ccccc1
InChIInChI=1S/C18H21NS/c1-3-9-17-18(2,14-10-5-4-6-11-14)19-15-12-7-8-13-16(15)20-17/h4-8,10-13,17,19H,3,9H2,1-2H3/t17-,18-/m0/s1
InChIKeyKCMUCWXPOSYZLS-ROUUACIJSA-N
MW283.44 g/mol
LogP5.29
Rot. Bonds3

About (2S,3S)-3-methyl-3-phenyl-2-propyl-2,4-dihydro-1,4-benzothiazine

(2S,3S)-3-methyl-3-phenyl-2-propyl-2,4-dihydro-1,4-benzothiazine (PubChem CID 146168992) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is (2S,3S)-3-methyl-3-phenyl-2-propyl-2,4-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name(2S,3S)-3-methyl-3-phenyl-2-propyl-2,4-dihydro-1,4-benzothiazine
PubChem CID146168992
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name(2S,3S)-3-methyl-3-phenyl-2-propyl-2,4-dihydro-1,4-benzothiazine
SMILESCCC[C@@H]1Sc2ccccc2N[C@@]1(C)c1ccccc1
InChIInChI=1S/C18H21NS/c1-3-9-17-18(2,14-10-5-4-6-11-14)19-15-12-7-8-13-16(15)20-17/h4-8,10-13,17,19H,3,9H2,1-2H3/t17-,18-/m0/s1
InChIKeyKCMUCWXPOSYZLS-ROUUACIJSA-N
XLogP5.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.44
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3S)-3-methyl-3-phenyl-2-propyl-2,4-dihydro-1,4-benzothiazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-3-phenyl-2-propyl-2,4-dihydro-1,4-benzothiazine?
The IUPAC name of (2S,3S)-3-methyl-3-phenyl-2-propyl-2,4-dihydro-1,4-benzothiazine (CID 146168992) is (2S,3S)-3-methyl-3-phenyl-2-propyl-2,4-dihydro-1,4-benzothiazine.
What is the SMILES notation for (2S,3S)-3-methyl-3-phenyl-2-propyl-2,4-dihydro-1,4-benzothiazine?
The canonical SMILES for (2S,3S)-3-methyl-3-phenyl-2-propyl-2,4-dihydro-1,4-benzothiazine is CCC[C@@H]1Sc2ccccc2N[C@@]1(C)c1ccccc1.
What is the InChIKey of (2S,3S)-3-methyl-3-phenyl-2-propyl-2,4-dihydro-1,4-benzothiazine?
The InChIKey is KCMUCWXPOSYZLS-ROUUACIJSA-N. The full InChI is InChI=1S/C18H21NS/c1-3-9-17-18(2,14-10-5-4-6-11-14)19-15-12-7-8-13-16(15)20-17/h4-8,10-13,17,19H,3,9H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-3-phenyl-2-propyl-2,4-dihydro-1,4-benzothiazine?
(2S,3S)-3-methyl-3-phenyl-2-propyl-2,4-dihydro-1,4-benzothiazine has a molecular weight of 283.44 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-3-phenyl-2-propyl-2,4-dihydro-1,4-benzothiazine is sourced from PubChem (CID 146168992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).