8-chloro-4-hydroxy-2,5-dimethyl-1,1-dioxo-N-phenylthiazino[5,6-b]indole-3-carboxamide

C19H16ClN3O4S — CID 54684987

IUPAC8-chloro-4-hydroxy-2,5-dimethyl-1,1-dioxo-N-phenylthiazino[5,6-b]indole-3-carboxamide
SMILESCN1C(C(=O)Nc2ccccc2)=C(O)c2c(c3cc(Cl)ccc3n2C)S1(=O)=O
InChIInChI=1S/C19H16ClN3O4S/c1-22-14-9-8-11(20)10-13(14)18-15(22)17(24)16(23(2)28(18,26)27)19(25)21-12-6-4-3-5-7-12/h3-10,24H,1-2H3,(H,21,25)
InChIKeyJRDNOYLJDDCLAH-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.33
Rot. Bonds2

About 8-chloro-4-hydroxy-2,5-dimethyl-1,1-dioxo-N-phenylthiazino[5,6-b]indole-3-carboxamide

8-chloro-4-hydroxy-2,5-dimethyl-1,1-dioxo-N-phenylthiazino[5,6-b]indole-3-carboxamide (PubChem CID 54684987) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 8-chloro-4-hydroxy-2,5-dimethyl-1,1-dioxo-N-phenylthiazino[5,6-b]indole-3-carboxamide.

Molecular Properties

Compound Name8-chloro-4-hydroxy-2,5-dimethyl-1,1-dioxo-N-phenylthiazino[5,6-b]indole-3-carboxamide
PubChem CID54684987
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name8-chloro-4-hydroxy-2,5-dimethyl-1,1-dioxo-N-phenylthiazino[5,6-b]indole-3-carboxamide
SMILESCN1C(C(=O)Nc2ccccc2)=C(O)c2c(c3cc(Cl)ccc3n2C)S1(=O)=O
InChIInChI=1S/C19H16ClN3O4S/c1-22-14-9-8-11(20)10-13(14)18-15(22)17(24)16(23(2)28(18,26)27)19(25)21-12-6-4-3-5-7-12/h3-10,24H,1-2H3,(H,21,25)
InChIKeyJRDNOYLJDDCLAH-UHFFFAOYSA-N
XLogP3.33
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-hydroxy-2,5-dimethyl-1,1-dioxo-N-phenylthiazino[5,6-b]indole-3-carboxamide?
The IUPAC name of 8-chloro-4-hydroxy-2,5-dimethyl-1,1-dioxo-N-phenylthiazino[5,6-b]indole-3-carboxamide (CID 54684987) is 8-chloro-4-hydroxy-2,5-dimethyl-1,1-dioxo-N-phenylthiazino[5,6-b]indole-3-carboxamide.
What is the SMILES notation for 8-chloro-4-hydroxy-2,5-dimethyl-1,1-dioxo-N-phenylthiazino[5,6-b]indole-3-carboxamide?
The canonical SMILES for 8-chloro-4-hydroxy-2,5-dimethyl-1,1-dioxo-N-phenylthiazino[5,6-b]indole-3-carboxamide is CN1C(C(=O)Nc2ccccc2)=C(O)c2c(c3cc(Cl)ccc3n2C)S1(=O)=O.
What is the InChIKey of 8-chloro-4-hydroxy-2,5-dimethyl-1,1-dioxo-N-phenylthiazino[5,6-b]indole-3-carboxamide?
The InChIKey is JRDNOYLJDDCLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-22-14-9-8-11(20)10-13(14)18-15(22)17(24)16(23(2)28(18,26)27)19(25)21-12-6-4-3-5-7-12/h3-10,24H,1-2H3,(H,21,25).
What are the key properties of 8-chloro-4-hydroxy-2,5-dimethyl-1,1-dioxo-N-phenylthiazino[5,6-b]indole-3-carboxamide?
8-chloro-4-hydroxy-2,5-dimethyl-1,1-dioxo-N-phenylthiazino[5,6-b]indole-3-carboxamide has a molecular weight of 417.87 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-hydroxy-2,5-dimethyl-1,1-dioxo-N-phenylthiazino[5,6-b]indole-3-carboxamide is sourced from PubChem (CID 54684987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).