2-ethyl-4-hydroxy-5-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)thiazino[5,6-b]indole-3-carboxamide

C17H16N4O4S2 — CID 54684972

IUPAC2-ethyl-4-hydroxy-5-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)thiazino[5,6-b]indole-3-carboxamide
SMILESCCN1C(C(=O)Nc2nccs2)=C(O)c2c(c3ccccc3n2C)S1(=O)=O
InChIInChI=1S/C17H16N4O4S2/c1-3-21-13(16(23)19-17-18-8-9-26-17)14(22)12-15(27(21,24)25)10-6-4-5-7-11(10)20(12)2/h4-9,22H,3H2,1-2H3,(H,18,19,23)
InChIKeyMOSSSBCEKSCWDD-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.52
Rot. Bonds3

About 2-ethyl-4-hydroxy-5-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)thiazino[5,6-b]indole-3-carboxamide

2-ethyl-4-hydroxy-5-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)thiazino[5,6-b]indole-3-carboxamide (PubChem CID 54684972) has the molecular formula C17H16N4O4S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-ethyl-4-hydroxy-5-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)thiazino[5,6-b]indole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-4-hydroxy-5-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)thiazino[5,6-b]indole-3-carboxamide
PubChem CID54684972
Molecular FormulaC17H16N4O4S2
Molecular Weight404.47 g/mol
Exact Mass404.06
IUPAC Name2-ethyl-4-hydroxy-5-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)thiazino[5,6-b]indole-3-carboxamide
SMILESCCN1C(C(=O)Nc2nccs2)=C(O)c2c(c3ccccc3n2C)S1(=O)=O
InChIInChI=1S/C17H16N4O4S2/c1-3-21-13(16(23)19-17-18-8-9-26-17)14(22)12-15(27(21,24)25)10-6-4-5-7-11(10)20(12)2/h4-9,22H,3H2,1-2H3,(H,18,19,23)
InChIKeyMOSSSBCEKSCWDD-UHFFFAOYSA-N
XLogP2.52
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-hydroxy-5-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)thiazino[5,6-b]indole-3-carboxamide?
The IUPAC name of 2-ethyl-4-hydroxy-5-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)thiazino[5,6-b]indole-3-carboxamide (CID 54684972) is 2-ethyl-4-hydroxy-5-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)thiazino[5,6-b]indole-3-carboxamide.
What is the SMILES notation for 2-ethyl-4-hydroxy-5-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)thiazino[5,6-b]indole-3-carboxamide?
The canonical SMILES for 2-ethyl-4-hydroxy-5-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)thiazino[5,6-b]indole-3-carboxamide is CCN1C(C(=O)Nc2nccs2)=C(O)c2c(c3ccccc3n2C)S1(=O)=O.
What is the InChIKey of 2-ethyl-4-hydroxy-5-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)thiazino[5,6-b]indole-3-carboxamide?
The InChIKey is MOSSSBCEKSCWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S2/c1-3-21-13(16(23)19-17-18-8-9-26-17)14(22)12-15(27(21,24)25)10-6-4-5-7-11(10)20(12)2/h4-9,22H,3H2,1-2H3,(H,18,19,23).
What are the key properties of 2-ethyl-4-hydroxy-5-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)thiazino[5,6-b]indole-3-carboxamide?
2-ethyl-4-hydroxy-5-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)thiazino[5,6-b]indole-3-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-hydroxy-5-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)thiazino[5,6-b]indole-3-carboxamide is sourced from PubChem (CID 54684972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).