1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one

C15H16N4O3S — CID 97053553

IUPAC1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESC[C@H]1CN(C(=O)CCn2cc([N+](=O)[O-])cn2)c2ccccc2S1
InChIInChI=1S/C15H16N4O3S/c1-11-9-18(13-4-2-3-5-14(13)23-11)15(20)6-7-17-10-12(8-16-17)19(21)22/h2-5,8,10-11H,6-7,9H2,1H3/t11-/m0/s1
InChIKeyRTHPSMQFATYLJL-NSHDSACASA-N
MW332.38 g/mol
LogP2.71
Rot. Bonds4

About 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one

1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 97053553) has the molecular formula C15H16N4O3S and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID97053553
Molecular FormulaC15H16N4O3S
Molecular Weight332.38 g/mol
Exact Mass332.09
IUPAC Name1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESC[C@H]1CN(C(=O)CCn2cc([N+](=O)[O-])cn2)c2ccccc2S1
InChIInChI=1S/C15H16N4O3S/c1-11-9-18(13-4-2-3-5-14(13)23-11)15(20)6-7-17-10-12(8-16-17)19(21)22/h2-5,8,10-11H,6-7,9H2,1H3/t11-/m0/s1
InChIKeyRTHPSMQFATYLJL-NSHDSACASA-N
XLogP2.71
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 97008361
1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
CID 71975456
1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
CID 4769356
methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate
CID 110738049
1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione
CID 20899611
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
N-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 60574074
1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 71972315
N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899624
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride
CID 119646157
3-(4-nitropyrazol-1-yl)-N-(3-phenylprop-2-enyl)propanamide
CID 154748564
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one (CID 97053553) is 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one is C[C@H]1CN(C(=O)CCn2cc([N+](=O)[O-])cn2)c2ccccc2S1.
What is the InChIKey of 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is RTHPSMQFATYLJL-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-11-9-18(13-4-2-3-5-14(13)23-11)15(20)6-7-17-10-12(8-16-17)19(21)22/h2-5,8,10-11H,6-7,9H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one?
1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 332.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 97053553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).