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

C21H20ClN3O2S2 — CID 74221648

IUPAC(5S)-5-[3-chloro-5-(3-phenylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4ccccc4)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C21H20ClN3O2S2/c1-21(13-29(26,27)25(2)20(23)24-21)19-17(22)12-18(28-19)16-10-6-9-15(11-16)14-7-4-3-5-8-14/h3-12H,13H2,1-2H3,(H2,23,24)/t21-/m0/s1
InChIKeyNVNRFSBSTBUIAJ-NRFANRHFSA-N
MW446.00 g/mol
LogP4.54
Rot. Bonds3

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

(5S)-5-[3-chloro-5-(3-phenylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 74221648) has the molecular formula C21H20ClN3O2S2 and a molecular weight of 446.00 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-(3-phenylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-chloro-5-(3-phenylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID74221648
Molecular FormulaC21H20ClN3O2S2
Molecular Weight446.00 g/mol
Exact Mass445.07
IUPAC Name(5S)-5-[3-chloro-5-(3-phenylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4ccccc4)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C21H20ClN3O2S2/c1-21(13-29(26,27)25(2)20(23)24-21)19-17(22)12-18(28-19)16-10-6-9-15(11-16)14-7-4-3-5-8-14/h3-12H,13H2,1-2H3,(H2,23,24)/t21-/m0/s1
InChIKeyNVNRFSBSTBUIAJ-NRFANRHFSA-N
XLogP4.54
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.00
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile
CID 68111517
(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095169
(3S)-3-[3-chloro-5-(3,5-difluorophenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095170
3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1lambda6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile
CID 89419832
5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 90137869
3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 90137873
(3S)-3-[3-chloro-5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90138966
(5S)-5-[5-(3-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352100
(5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352102
5-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 68111518
5-[4-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 68111529
(5S)-5-[4-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 68111534

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-chloro-5-(3-phenylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-chloro-5-(3-phenylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 74221648) is (5S)-5-[3-chloro-5-(3-phenylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[3-chloro-5-(3-phenylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-chloro-5-(3-phenylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4ccccc4)c3)cc2Cl)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-chloro-5-(3-phenylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is NVNRFSBSTBUIAJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20ClN3O2S2/c1-21(13-29(26,27)25(2)20(23)24-21)19-17(22)12-18(28-19)16-10-6-9-15(11-16)14-7-4-3-5-8-14/h3-12H,13H2,1-2H3,(H2,23,24)/t21-/m0/s1.
What are the key properties of (5S)-5-[3-chloro-5-(3-phenylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-5-(3-phenylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 446.00 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-5-(3-phenylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 74221648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).