(3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone

C15H15ClFN3O3S — CID 129332670

IUPAC(3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)c2cc(F)cc(Cl)c2)cn1
InChIInChI=1S/C15H15ClFN3O3S/c1-19-8-11(7-18-19)14-9-24(22,23)3-2-20(14)15(21)10-4-12(16)6-13(17)5-10/h4-8,14H,2-3,9H2,1H3/t14-/m1/s1
InChIKeyLCGQYMPVMVKOLB-CQSZACIVSA-N
MW371.82 g/mol
LogP1.82
Rot. Bonds2

About (3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone

(3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone (PubChem CID 129332670) has the molecular formula C15H15ClFN3O3S and a molecular weight of 371.82 g/mol. Its IUPAC name is (3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
PubChem CID129332670
Molecular FormulaC15H15ClFN3O3S
Molecular Weight371.82 g/mol
Exact Mass371.05
IUPAC Name(3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)c2cc(F)cc(Cl)c2)cn1
InChIInChI=1S/C15H15ClFN3O3S/c1-19-8-11(7-18-19)14-9-24(22,23)3-2-20(14)15(21)10-4-12(16)6-13(17)5-10/h4-8,14H,2-3,9H2,1H3/t14-/m1/s1
InChIKeyLCGQYMPVMVKOLB-CQSZACIVSA-N
XLogP1.82
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 136574063
[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone
CID 129332701
[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone
CID 129000053
[2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128991987
(2-methylfuran-3-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128996882
N-(furan-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 154737989
1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129340686
(2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 167870636
(5-ethylfuran-2-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128996929
[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-fluorophenyl)methanone
CID 72913507
3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one
CID 129338946
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
CID 154753498

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The IUPAC name of (3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone (CID 129332670) is (3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone.
What is the SMILES notation for (3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The canonical SMILES for (3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone is Cn1cc([C@H]2CS(=O)(=O)CCN2C(=O)c2cc(F)cc(Cl)c2)cn1.
What is the InChIKey of (3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The InChIKey is LCGQYMPVMVKOLB-CQSZACIVSA-N. The full InChI is InChI=1S/C15H15ClFN3O3S/c1-19-8-11(7-18-19)14-9-24(22,23)3-2-20(14)15(21)10-4-12(16)6-13(17)5-10/h4-8,14H,2-3,9H2,1H3/t14-/m1/s1.
What are the key properties of (3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
(3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone has a molecular weight of 371.82 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone is sourced from PubChem (CID 129332670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).