2-(3-chloro-4-fluorophenyl)-1-[2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinan-3-yl]ethanone

C19H19ClFN5O3S2 — CID 163881088

IUPAC2-(3-chloro-4-fluorophenyl)-1-[2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinan-3-yl]ethanone
SMILESCN1C(C(=O)Cc2ccc(F)c(Cl)c2)CC(c2ncc(-c3cn(C)cn3)s2)NS1(=O)=O
InChIInChI=1S/C19H19ClFN5O3S2/c1-25-9-15(23-10-25)18-8-22-19(30-18)14-7-16(26(2)31(28,29)24-14)17(27)6-11-3-4-13(21)12(20)5-11/h3-5,8-10,14,16,24H,6-7H2,1-2H3
InChIKeyFDZLLJHEPWZKDA-UHFFFAOYSA-N
MW483.98 g/mol
LogP2.73
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinan-3-yl]ethanone

2-(3-chloro-4-fluorophenyl)-1-[2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinan-3-yl]ethanone (PubChem CID 163881088) has the molecular formula C19H19ClFN5O3S2 and a molecular weight of 483.98 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinan-3-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-[2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinan-3-yl]ethanone
PubChem CID163881088
Molecular FormulaC19H19ClFN5O3S2
Molecular Weight483.98 g/mol
Exact Mass483.06
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-[2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinan-3-yl]ethanone
SMILESCN1C(C(=O)Cc2ccc(F)c(Cl)c2)CC(c2ncc(-c3cn(C)cn3)s2)NS1(=O)=O
InChIInChI=1S/C19H19ClFN5O3S2/c1-25-9-15(23-10-25)18-8-22-19(30-18)14-7-16(26(2)31(28,29)24-14)17(27)6-11-3-4-13(21)12(20)5-11/h3-5,8-10,14,16,24H,6-7H2,1-2H3
InChIKeyFDZLLJHEPWZKDA-UHFFFAOYSA-N
XLogP2.73
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinan-3-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinan-3-yl]ethanone (CID 163881088) is 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinan-3-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinan-3-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinan-3-yl]ethanone is CN1C(C(=O)Cc2ccc(F)c(Cl)c2)CC(c2ncc(-c3cn(C)cn3)s2)NS1(=O)=O.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinan-3-yl]ethanone?
The InChIKey is FDZLLJHEPWZKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O3S2/c1-25-9-15(23-10-25)18-8-22-19(30-18)14-7-16(26(2)31(28,29)24-14)17(27)6-11-3-4-13(21)12(20)5-11/h3-5,8-10,14,16,24H,6-7H2,1-2H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinan-3-yl]ethanone?
2-(3-chloro-4-fluorophenyl)-1-[2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinan-3-yl]ethanone has a molecular weight of 483.98 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinan-3-yl]ethanone is sourced from PubChem (CID 163881088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).