(5-chloro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone

C23H20ClNO4S — CID 46908305

IUPAC(5-chloro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
SMILESCCCOC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2cccc(Cl)c21
InChIInChI=1S/C23H20ClNO4S/c1-3-13-29-23-20-18(24)9-6-10-19(20)30(27,28)25(2)21(23)22(26)17-12-11-15-7-4-5-8-16(15)14-17/h4-12,14H,3,13H2,1-2H3
InChIKeyDNRILBWUUUNDGX-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.11
Rot. Bonds5

About (5-chloro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone

(5-chloro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone (PubChem CID 46908305) has the molecular formula C23H20ClNO4S and a molecular weight of 441.94 g/mol. Its IUPAC name is (5-chloro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name(5-chloro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
PubChem CID46908305
Molecular FormulaC23H20ClNO4S
Molecular Weight441.94 g/mol
Exact Mass441.08
IUPAC Name(5-chloro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
SMILESCCCOC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2cccc(Cl)c21
InChIInChI=1S/C23H20ClNO4S/c1-3-13-29-23-20-18(24)9-6-10-19(20)30(27,28)25(2)21(23)22(26)17-12-11-15-7-4-5-8-16(15)14-17/h4-12,14H,3,13H2,1-2H3
InChIKeyDNRILBWUUUNDGX-UHFFFAOYSA-N
XLogP5.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?
The IUPAC name of (5-chloro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone (CID 46908305) is (5-chloro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone.
What is the SMILES notation for (5-chloro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?
The canonical SMILES for (5-chloro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone is CCCOC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2cccc(Cl)c21.
What is the InChIKey of (5-chloro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?
The InChIKey is DNRILBWUUUNDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4S/c1-3-13-29-23-20-18(24)9-6-10-19(20)30(27,28)25(2)21(23)22(26)17-12-11-15-7-4-5-8-16(15)14-17/h4-12,14H,3,13H2,1-2H3.
What are the key properties of (5-chloro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?
(5-chloro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone has a molecular weight of 441.94 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone is sourced from PubChem (CID 46908305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).