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

C18H18ClN5O2S2 — CID 74221740

IUPAC(5S)-5-[3-chloro-5-(3-pyrazol-1-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cccc(-n4cccn4)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H18ClN5O2S2/c1-18(11-28(25,26)23(2)17(20)22-18)16-14(19)10-15(27-16)12-5-3-6-13(9-12)24-8-4-7-21-24/h3-10H,11H2,1-2H3,(H2,20,22)/t18-/m0/s1
InChIKeyZDSCTCSNPPYHDT-SFHVURJKSA-N
MW435.96 g/mol
LogP3.06
Rot. Bonds3

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

(5S)-5-[3-chloro-5-(3-pyrazol-1-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 74221740) has the molecular formula C18H18ClN5O2S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-(3-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID74221740
Molecular FormulaC18H18ClN5O2S2
Molecular Weight435.96 g/mol
Exact Mass435.06
IUPAC Name(5S)-5-[3-chloro-5-(3-pyrazol-1-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cccc(-n4cccn4)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H18ClN5O2S2/c1-18(11-28(25,26)23(2)17(20)22-18)16-14(19)10-15(27-16)12-5-3-6-13(9-12)24-8-4-7-21-24/h3-10H,11H2,1-2H3,(H2,20,22)/t18-/m0/s1
InChIKeyZDSCTCSNPPYHDT-SFHVURJKSA-N
XLogP3.06
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[3-chloro-5-(3-pyrazol-1-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-chloro-5-(3-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 74221740) is (5S)-5-[3-chloro-5-(3-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc(-c3cccc(-n4cccn4)c3)cc2Cl)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-chloro-5-(3-pyrazol-1-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is ZDSCTCSNPPYHDT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18ClN5O2S2/c1-18(11-28(25,26)23(2)17(20)22-18)16-14(19)10-15(27-16)12-5-3-6-13(9-12)24-8-4-7-21-24/h3-10H,11H2,1-2H3,(H2,20,22)/t18-/m0/s1.
What are the key properties of (5S)-5-[3-chloro-5-(3-pyrazol-1-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-5-(3-pyrazol-1-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 435.96 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-5-(3-pyrazol-1-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 74221740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).