5-(1,3-benzothiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide

C18H12ClFN4O3S2 — CID 135316378

IUPAC5-(1,3-benzothiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)=CC(c2nc3ccccc3s2)=NS1(=O)=O
InChIInChI=1S/C18H12ClFN4O3S2/c1-24-15(17(25)21-10-6-7-12(20)11(19)8-10)9-14(23-29(24,26)27)18-22-13-4-2-3-5-16(13)28-18/h2-9H,1H3,(H,21,25)
InChIKeyREZBYJAWHWQLNG-UHFFFAOYSA-N
MW450.90 g/mol
LogP3.59
Rot. Bonds3

About 5-(1,3-benzothiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide

5-(1,3-benzothiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (PubChem CID 135316378) has the molecular formula C18H12ClFN4O3S2 and a molecular weight of 450.90 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
PubChem CID135316378
Molecular FormulaC18H12ClFN4O3S2
Molecular Weight450.90 g/mol
Exact Mass450.00
IUPAC Name5-(1,3-benzothiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)=CC(c2nc3ccccc3s2)=NS1(=O)=O
InChIInChI=1S/C18H12ClFN4O3S2/c1-24-15(17(25)21-10-6-7-12(20)11(19)8-10)9-14(23-29(24,26)27)18-22-13-4-2-3-5-16(13)28-18/h2-9H,1H3,(H,21,25)
InChIKeyREZBYJAWHWQLNG-UHFFFAOYSA-N
XLogP3.59
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (CID 135316378) is 5-(1,3-benzothiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is CN1C(C(=O)Nc2ccc(F)c(Cl)c2)=CC(c2nc3ccccc3s2)=NS1(=O)=O.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The InChIKey is REZBYJAWHWQLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O3S2/c1-24-15(17(25)21-10-6-7-12(20)11(19)8-10)9-14(23-29(24,26)27)18-22-13-4-2-3-5-16(13)28-18/h2-9H,1H3,(H,21,25).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
5-(1,3-benzothiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 450.90 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 135316378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).