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

C19H19ClN4O2S2 — CID 123332386

IUPAC5-[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
SMILESCN1C(N)=NC(C)(c2sc(-c3ccc(-c4ccccc4)[nH]3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C19H19ClN4O2S2/c1-19(11-28(25,26)24(2)18(21)23-19)17-13(20)10-16(27-17)15-9-8-14(22-15)12-6-4-3-5-7-12/h3-10,22H,11H2,1-2H3,(H2,21,23)
InChIKeyWVWGFCSJXQRWQR-UHFFFAOYSA-N
MW434.97 g/mol
LogP3.87
Rot. Bonds3

About 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

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 (PubChem CID 123332386) has the molecular formula C19H19ClN4O2S2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID123332386
Molecular FormulaC19H19ClN4O2S2
Molecular Weight434.97 g/mol
Exact Mass434.06
IUPAC Name5-[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
SMILESCN1C(N)=NC(C)(c2sc(-c3ccc(-c4ccccc4)[nH]3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C19H19ClN4O2S2/c1-19(11-28(25,26)24(2)18(21)23-19)17-13(20)10-16(27-17)15-9-8-14(22-15)12-6-4-3-5-7-12/h3-10,22H,11H2,1-2H3,(H2,21,23)
InChIKeyWVWGFCSJXQRWQR-UHFFFAOYSA-N
XLogP3.87
TPSA91.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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-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-[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
(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-(1,3-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-(7-chloro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 157430745
(5S)-5-[3-chloro-5-(5-phenyl-1H-imidazol-2-yl)thiophen-2-yl]-2,5-dimethyl-6H-1,2,4-thiadiazin-3-amine
CID 144610258
(5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 160609720
5-[5-(3-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 75629884
(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158484930
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
(5S)-5-[3-chloro-5-[7-methoxy-3-[4-(methylamino)cyclobuten-1-yl]-1H-indol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 149459238

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(N)=NC(C)(c2sc(-c3ccc(-c4ccccc4)[nH]3)cc2Cl)CS1(=O)=O.
What is the InChIKey of 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?
The InChIKey is WVWGFCSJXQRWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S2/c1-19(11-28(25,26)24(2)18(21)23-19)17-13(20)10-16(27-17)15-9-8-14(22-15)12-6-4-3-5-7-12/h3-10,22H,11H2,1-2H3,(H2,21,23).
What are the key properties of 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?
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 has a molecular weight of 434.97 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123332386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).