(4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone

C19H21NOS — CID 51065210

IUPAC(4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCSc3ccccc32)cc1
InChIInChI=1S/C19H21NOS/c1-19(2,3)15-10-8-14(9-11-15)18(21)20-12-13-22-17-7-5-4-6-16(17)20/h4-11H,12-13H2,1-3H3
InChIKeyPBRMQEOHSMFSFI-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.74
Rot. Bonds1

About (4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone

(4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone (PubChem CID 51065210) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
PubChem CID51065210
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name(4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCSc3ccccc32)cc1
InChIInChI=1S/C19H21NOS/c1-19(2,3)15-10-8-14(9-11-15)18(21)20-12-13-22-17-7-5-4-6-16(17)20/h4-11H,12-13H2,1-3H3
InChIKeyPBRMQEOHSMFSFI-UHFFFAOYSA-N
XLogP4.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dihydro-1,4-benzothiazin-4-yl-(4-fluorophenyl)methanone
CID 47005084
[4-(aminomethyl)phenyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 61260592
N-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]benzamide
CID 55555042
2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone
CID 51155293
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone
CID 17497583
(3-bromophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51155277
2,3-dihydro-1,4-benzothiazin-4-yl-(3-methoxyphenyl)methanone
CID 47005086
2,3-dihydro-1,4-benzothiazin-4-yl(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 103998704
(3-chloro-4-iodophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 103221344
N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide
CID 39095283
2,3-dihydro-1,4-benzothiazin-4-yl-[4-(1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 56782767
3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one
CID 113307633

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The IUPAC name of (4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone (CID 51065210) is (4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone.
What is the SMILES notation for (4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The canonical SMILES for (4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone is CC(C)(C)c1ccc(C(=O)N2CCSc3ccccc32)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The InChIKey is PBRMQEOHSMFSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS/c1-19(2,3)15-10-8-14(9-11-15)18(21)20-12-13-22-17-7-5-4-6-16(17)20/h4-11H,12-13H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
(4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone has a molecular weight of 311.45 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone is sourced from PubChem (CID 51065210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).