(3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C14H13BrClFN4O3S2 — CID 135317056

IUPAC(3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2nc(Br)cs2)NS1(=O)=O
InChIInChI=1S/C14H13BrClFN4O3S2/c1-21-11(13(22)18-7-2-3-9(17)8(16)4-7)5-10(20-26(21,23)24)14-19-12(15)6-25-14/h2-4,6,10-11,20H,5H2,1H3,(H,18,22)/t10-,11+/m1/s1
InChIKeyKDIHEYGTALQEOF-MNOVXSKESA-N
MW483.77 g/mol
LogP2.92
Rot. Bonds3

About (3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

(3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135317056) has the molecular formula C14H13BrClFN4O3S2 and a molecular weight of 483.77 g/mol. Its IUPAC name is (3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID135317056
Molecular FormulaC14H13BrClFN4O3S2
Molecular Weight483.77 g/mol
Exact Mass481.93
IUPAC Name(3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2nc(Br)cs2)NS1(=O)=O
InChIInChI=1S/C14H13BrClFN4O3S2/c1-21-11(13(22)18-7-2-3-9(17)8(16)4-7)5-10(20-26(21,23)24)14-19-12(15)6-25-14/h2-4,6,10-11,20H,5H2,1H3,(H,18,22)/t10-,11+/m1/s1
InChIKeyKDIHEYGTALQEOF-MNOVXSKESA-N
XLogP2.92
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.77
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420162
(3S,5R)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420326
(3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316782
5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316786
N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 159810763
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317606
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135318357
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420249
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146619377
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317228
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317107
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazinane-3-carboxamide;methane
CID 161011771

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 135317056) is (3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2nc(Br)cs2)NS1(=O)=O.
What is the InChIKey of (3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is KDIHEYGTALQEOF-MNOVXSKESA-N. The full InChI is InChI=1S/C14H13BrClFN4O3S2/c1-21-11(13(22)18-7-2-3-9(17)8(16)4-7)5-10(20-26(21,23)24)14-19-12(15)6-25-14/h2-4,6,10-11,20H,5H2,1H3,(H,18,22)/t10-,11+/m1/s1.
What are the key properties of (3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
(3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 483.77 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135317056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).