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

C20H14ClFN4O3S2 — CID 135316892

IUPACN-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenyl-1,3-thiazol-5-yl)-1,2,6-thiadiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)=CC(c2cnc(-c3ccccc3)s2)=NS1(=O)=O
InChIInChI=1S/C20H14ClFN4O3S2/c1-26-17(19(27)24-13-7-8-15(22)14(21)9-13)10-16(25-31(26,28)29)18-11-23-20(30-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,24,27)
InChIKeyVRCJQDWYJLHJGB-UHFFFAOYSA-N
MW476.94 g/mol
LogP4.10
Rot. Bonds4

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

N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenyl-1,3-thiazol-5-yl)-1,2,6-thiadiazine-3-carboxamide (PubChem CID 135316892) has the molecular formula C20H14ClFN4O3S2 and a molecular weight of 476.94 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenyl-1,3-thiazol-5-yl)-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenyl-1,3-thiazol-5-yl)-1,2,6-thiadiazine-3-carboxamide
PubChem CID135316892
Molecular FormulaC20H14ClFN4O3S2
Molecular Weight476.94 g/mol
Exact Mass476.02
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenyl-1,3-thiazol-5-yl)-1,2,6-thiadiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)=CC(c2cnc(-c3ccccc3)s2)=NS1(=O)=O
InChIInChI=1S/C20H14ClFN4O3S2/c1-26-17(19(27)24-13-7-8-15(22)14(21)9-13)10-16(25-31(26,28)29)18-11-23-20(30-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,24,27)
InChIKeyVRCJQDWYJLHJGB-UHFFFAOYSA-N
XLogP4.10
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenyl-1,3-thiazol-5-yl)-1,2,6-thiadiazine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenyl-1,3-thiazol-5-yl)-1,2,6-thiadiazine-3-carboxamide (CID 135316892) is N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenyl-1,3-thiazol-5-yl)-1,2,6-thiadiazine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenyl-1,3-thiazol-5-yl)-1,2,6-thiadiazine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenyl-1,3-thiazol-5-yl)-1,2,6-thiadiazine-3-carboxamide is CN1C(C(=O)Nc2ccc(F)c(Cl)c2)=CC(c2cnc(-c3ccccc3)s2)=NS1(=O)=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenyl-1,3-thiazol-5-yl)-1,2,6-thiadiazine-3-carboxamide?
The InChIKey is VRCJQDWYJLHJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O3S2/c1-26-17(19(27)24-13-7-8-15(22)14(21)9-13)10-16(25-31(26,28)29)18-11-23-20(30-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,24,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenyl-1,3-thiazol-5-yl)-1,2,6-thiadiazine-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenyl-1,3-thiazol-5-yl)-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 476.94 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenyl-1,3-thiazol-5-yl)-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 135316892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).