(3S)-3,6,6-trimethyl-1,1-dioxo-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2H-1,4-thiazin-5-amine

C19H20N4O2S2 — CID 66562147

IUPAC(3S)-3,6,6-trimethyl-1,1-dioxo-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2nc3ccc(-c4cccnc4)cc3s2)CS1(=O)=O
InChIInChI=1S/C19H20N4O2S2/c1-18(2)16(20)23-19(3,11-27(18,24)25)17-22-14-7-6-12(9-15(14)26-17)13-5-4-8-21-10-13/h4-10H,11H2,1-3H3,(H2,20,23)/t19-/m0/s1
InChIKeyYJLJQDOXXORTJZ-IBGZPJMESA-N
MW400.53 g/mol
LogP3.14
Rot. Bonds2

About (3S)-3,6,6-trimethyl-1,1-dioxo-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2H-1,4-thiazin-5-amine

(3S)-3,6,6-trimethyl-1,1-dioxo-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2H-1,4-thiazin-5-amine (PubChem CID 66562147) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is (3S)-3,6,6-trimethyl-1,1-dioxo-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3,6,6-trimethyl-1,1-dioxo-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2H-1,4-thiazin-5-amine
PubChem CID66562147
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name(3S)-3,6,6-trimethyl-1,1-dioxo-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2nc3ccc(-c4cccnc4)cc3s2)CS1(=O)=O
InChIInChI=1S/C19H20N4O2S2/c1-18(2)16(20)23-19(3,11-27(18,24)25)17-22-14-7-6-12(9-15(14)26-17)13-5-4-8-21-10-13/h4-10H,11H2,1-3H3,(H2,20,23)/t19-/m0/s1
InChIKeyYJLJQDOXXORTJZ-IBGZPJMESA-N
XLogP3.14
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,6,6-trimethyl-1,1-dioxo-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3,6,6-trimethyl-1,1-dioxo-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2H-1,4-thiazin-5-amine (CID 66562147) is (3S)-3,6,6-trimethyl-1,1-dioxo-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3,6,6-trimethyl-1,1-dioxo-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3,6,6-trimethyl-1,1-dioxo-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2nc3ccc(-c4cccnc4)cc3s2)CS1(=O)=O.
What is the InChIKey of (3S)-3,6,6-trimethyl-1,1-dioxo-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2H-1,4-thiazin-5-amine?
The InChIKey is YJLJQDOXXORTJZ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-18(2)16(20)23-19(3,11-27(18,24)25)17-22-14-7-6-12(9-15(14)26-17)13-5-4-8-21-10-13/h4-10H,11H2,1-3H3,(H2,20,23)/t19-/m0/s1.
What are the key properties of (3S)-3,6,6-trimethyl-1,1-dioxo-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2H-1,4-thiazin-5-amine?
(3S)-3,6,6-trimethyl-1,1-dioxo-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2H-1,4-thiazin-5-amine has a molecular weight of 400.53 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,6,6-trimethyl-1,1-dioxo-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 66562147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).