N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazine-3-carboxamide

C19H13N3O4S3 — CID 54708899

IUPACN-(1,3-benzothiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2nc3ccccc3s2)=C(O)c2sc3ccccc3c2S1(=O)=O
InChIInChI=1S/C19H13N3O4S3/c1-22-14(18(24)21-19-20-11-7-3-5-9-13(11)28-19)15(23)16-17(29(22,25)26)10-6-2-4-8-12(10)27-16/h2-9,23H,1H3,(H,20,21,24)
InChIKeyAOTBWBXSLMTCLQ-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.01
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazine-3-carboxamide

N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazine-3-carboxamide (PubChem CID 54708899) has the molecular formula C19H13N3O4S3 and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazine-3-carboxamide
PubChem CID54708899
Molecular FormulaC19H13N3O4S3
Molecular Weight443.53 g/mol
Exact Mass443.01
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2nc3ccccc3s2)=C(O)c2sc3ccccc3c2S1(=O)=O
InChIInChI=1S/C19H13N3O4S3/c1-22-14(18(24)21-19-20-11-7-3-5-9-13(11)28-19)15(23)16-17(29(22,25)26)10-6-2-4-8-12(10)27-16/h2-9,23H,1H3,(H,20,21,24)
InChIKeyAOTBWBXSLMTCLQ-UHFFFAOYSA-N
XLogP4.01
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazine-3-carboxamide (CID 54708899) is N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazine-3-carboxamide is CN1C(C(=O)Nc2nc3ccccc3s2)=C(O)c2sc3ccccc3c2S1(=O)=O.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazine-3-carboxamide?
The InChIKey is AOTBWBXSLMTCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4S3/c1-22-14(18(24)21-19-20-11-7-3-5-9-13(11)28-19)15(23)16-17(29(22,25)26)10-6-2-4-8-12(10)27-16/h2-9,23H,1H3,(H,20,21,24).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazine-3-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazine-3-carboxamide is sourced from PubChem (CID 54708899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).