(3Z)-6-chloro-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol

C41H38ClN9O12S5 — CID 159430631

IUPAC(3Z)-6-chloro-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol
SMILESCN1/C(=C(\O)Nc2ccccn2)C(O)c2sc(Cl)cc2S1(=O)=O.CN1/C(=C(\O)Nc2ccccn2)C(O)c2sccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H13N3O4S.C13H12ClN3O4S2.C13H13N3O4S2/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22;1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12;1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-9,19H,1H3,(H,16,17,20);2-6,11,18-19H,1H3,(H,15,16);2-7,11,17-18H,1H3,(H,14,15)/b;2*13-10-
InChIKeyLQYCFDAVBLDCFC-ISEDKUEQSA-N
MW1044.59 g/mol
LogP5.53
Rot. Bonds6

About (3Z)-6-chloro-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol

(3Z)-6-chloro-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol (PubChem CID 159430631) has the molecular formula C41H38ClN9O12S5 and a molecular weight of 1044.59 g/mol. Its IUPAC name is (3Z)-6-chloro-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol.

Molecular Properties

Compound Name(3Z)-6-chloro-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol
PubChem CID159430631
Molecular FormulaC41H38ClN9O12S5
Molecular Weight1044.59 g/mol
Exact Mass1043.09
IUPAC Name(3Z)-6-chloro-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol
SMILESCN1/C(=C(\O)Nc2ccccn2)C(O)c2sc(Cl)cc2S1(=O)=O.CN1/C(=C(\O)Nc2ccccn2)C(O)c2sccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H13N3O4S.C13H12ClN3O4S2.C13H13N3O4S2/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22;1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12;1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-9,19H,1H3,(H,16,17,20);2-6,11,18-19H,1H3,(H,15,16);2-7,11,17-18H,1H3,(H,14,15)/b;2*13-10-
InChIKeyLQYCFDAVBLDCFC-ISEDKUEQSA-N
XLogP5.53
TPSA305.12 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001044.59
LogP ≤ 55.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (3Z)-6-chloro-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-6-chloro-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol?
The IUPAC name of (3Z)-6-chloro-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol (CID 159430631) is (3Z)-6-chloro-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol.
What is the SMILES notation for (3Z)-6-chloro-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol?
The canonical SMILES for (3Z)-6-chloro-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol is CN1/C(=C(\O)Nc2ccccn2)C(O)c2sc(Cl)cc2S1(=O)=O.CN1/C(=C(\O)Nc2ccccn2)C(O)c2sccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O.
What is the InChIKey of (3Z)-6-chloro-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol?
The InChIKey is LQYCFDAVBLDCFC-ISEDKUEQSA-N. The full InChI is InChI=1S/C15H13N3O4S.C13H12ClN3O4S2.C13H13N3O4S2/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22;1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12;1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-9,19H,1H3,(H,16,17,20);2-6,11,18-19H,1H3,(H,15,16);2-7,11,17-18H,1H3,(H,14,15)/b;2*13-10-.
What are the key properties of (3Z)-6-chloro-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol?
(3Z)-6-chloro-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol has a molecular weight of 1044.59 g/mol, XLogP of 5.53, 6 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-chloro-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxo-4H-thieno[2,3-e]thiazin-4-ol is sourced from PubChem (CID 159430631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).