(3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C19H23N5O2S2 — CID 122647722

IUPAC(3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCc1cc(-c2nc3ccc([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)cc3s2)n(C)n1
InChIInChI=1S/C19H23N5O2S2/c1-11-8-14(24(5)23-11)16-21-13-7-6-12(9-15(13)27-16)19(4)10-28(25,26)18(2,3)17(20)22-19/h6-9H,10H2,1-5H3,(H2,20,22)/t19-/m0/s1
InChIKeyMQOYPYYHBYQBBO-IBGZPJMESA-N
MW417.56 g/mol
LogP2.78
Rot. Bonds2

About (3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 122647722) has the molecular formula C19H23N5O2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is (3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID122647722
Molecular FormulaC19H23N5O2S2
Molecular Weight417.56 g/mol
Exact Mass417.13
IUPAC Name(3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCc1cc(-c2nc3ccc([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)cc3s2)n(C)n1
InChIInChI=1S/C19H23N5O2S2/c1-11-8-14(24(5)23-11)16-21-13-7-6-12(9-15(13)27-16)19(4)10-28(25,26)18(2,3)17(20)22-19/h6-9H,10H2,1-5H3,(H2,20,22)/t19-/m0/s1
InChIKeyMQOYPYYHBYQBBO-IBGZPJMESA-N
XLogP2.78
TPSA103.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 122647722) is (3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is Cc1cc(-c2nc3ccc([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)cc3s2)n(C)n1.
What is the InChIKey of (3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is MQOYPYYHBYQBBO-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23N5O2S2/c1-11-8-14(24(5)23-11)16-21-13-7-6-12(9-15(13)27-16)19(4)10-28(25,26)18(2,3)17(20)22-19/h6-9H,10H2,1-5H3,(H2,20,22)/t19-/m0/s1.
What are the key properties of (3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 417.56 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 122647722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).