5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C23H22ClN5O4S2 — CID 123355310

IUPAC5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCCc1nc(-c2cc(Cl)c(C3(C)CS(=O)(=O)N(C)C(N)=N3)s2)oc1-c1ccc(-c2ccon2)cc1
InChIInChI=1S/C23H22ClN5O4S2/c1-4-16-19(14-7-5-13(6-8-14)17-9-10-32-28-17)33-21(26-16)18-11-15(24)20(34-18)23(2)12-35(30,31)29(3)22(25)27-23/h5-11H,4,12H2,1-3H3,(H2,25,27)
InChIKeyFVGXCUXCEXSPFD-UHFFFAOYSA-N
MW532.05 g/mol
LogP4.75
Rot. Bonds5

About 5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 123355310) has the molecular formula C23H22ClN5O4S2 and a molecular weight of 532.05 g/mol. Its IUPAC name is 5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID123355310
Molecular FormulaC23H22ClN5O4S2
Molecular Weight532.05 g/mol
Exact Mass531.08
IUPAC Name5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCCc1nc(-c2cc(Cl)c(C3(C)CS(=O)(=O)N(C)C(N)=N3)s2)oc1-c1ccc(-c2ccon2)cc1
InChIInChI=1S/C23H22ClN5O4S2/c1-4-16-19(14-7-5-13(6-8-14)17-9-10-32-28-17)33-21(26-16)18-11-15(24)20(34-18)23(2)12-35(30,31)29(3)22(25)27-23/h5-11H,4,12H2,1-3H3,(H2,25,27)
InChIKeyFVGXCUXCEXSPFD-UHFFFAOYSA-N
XLogP4.75
TPSA127.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.05
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Related Compounds

(5S)-5-[3-chloro-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118406552
5-[3-chloro-5-(4-ethyl-5-pyridin-3-yl-1,3-oxazol-2-yl)thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 123883866
5-[3-chloro-5-(5-phenyl-1H-pyrrol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123332386
(5S)-5-[3-chloro-5-(5-methyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352143
(5S)-5-[3-chloro-5-(1H-inden-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 147681325
(5S)-5-[3-chloro-5-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222596
(5S)-5-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352146
(5S)-5-[3-chloro-5-[5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158489586
(5S)-5-[3-chloro-5-[5-(1-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158489588
(5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158456500
(5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 159847116
(3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90138924

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of 5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 123355310) is 5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for 5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for 5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CCc1nc(-c2cc(Cl)c(C3(C)CS(=O)(=O)N(C)C(N)=N3)s2)oc1-c1ccc(-c2ccon2)cc1.
What is the InChIKey of 5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is FVGXCUXCEXSPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4S2/c1-4-16-19(14-7-5-13(6-8-14)17-9-10-32-28-17)33-21(26-16)18-11-15(24)20(34-18)23(2)12-35(30,31)29(3)22(25)27-23/h5-11H,4,12H2,1-3H3,(H2,25,27).
What are the key properties of 5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 532.05 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 123355310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).