(5S)-5-[3-chloro-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C21H18ClN5O2S3 — CID 118424774

IUPAC(5S)-5-[3-chloro-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5nccs5)cc4)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C21H18ClN5O2S3/c1-21(11-32(28,29)27(2)20(23)26-21)18-15(22)14-7-8-24-16(17(14)31-18)12-3-5-13(6-4-12)19-25-9-10-30-19/h3-10H,11H2,1-2H3,(H2,23,26)/t21-/m0/s1
InChIKeyXVXOYHWXCCEZTG-NRFANRHFSA-N
MW504.06 g/mol
LogP4.55
Rot. Bonds3

About (5S)-5-[3-chloro-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-chloro-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 118424774) has the molecular formula C21H18ClN5O2S3 and a molecular weight of 504.06 g/mol. Its IUPAC name is (5S)-5-[3-chloro-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-chloro-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID118424774
Molecular FormulaC21H18ClN5O2S3
Molecular Weight504.06 g/mol
Exact Mass503.03
IUPAC Name(5S)-5-[3-chloro-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5nccs5)cc4)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C21H18ClN5O2S3/c1-21(11-32(28,29)27(2)20(23)26-21)18-15(22)14-7-8-24-16(17(14)31-18)12-3-5-13(6-4-12)19-25-9-10-30-19/h3-10H,11H2,1-2H3,(H2,23,26)/t21-/m0/s1
InChIKeyXVXOYHWXCCEZTG-NRFANRHFSA-N
XLogP4.55
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.06
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[3-chloro-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-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-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-chloro-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 118424774) is (5S)-5-[3-chloro-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-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-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-chloro-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5nccs5)cc4)nccc3c2Cl)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-chloro-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is XVXOYHWXCCEZTG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18ClN5O2S3/c1-21(11-32(28,29)27(2)20(23)26-21)18-15(22)14-7-8-24-16(17(14)31-18)12-3-5-13(6-4-12)19-25-9-10-30-19/h3-10H,11H2,1-2H3,(H2,23,26)/t21-/m0/s1.
What are the key properties of (5S)-5-[3-chloro-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 504.06 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 118424774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).