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

C18H16ClFN4O2S2 — CID 156570307

IUPAC5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ccc3scnc3c2)NS1=O
InChIInChI=1S/C18H16ClFN4O2S2/c1-24-16(18(25)22-11-3-4-13(20)12(19)7-11)8-14(23-28(24)26)10-2-5-17-15(6-10)21-9-27-17/h2-7,9,14,16,23H,8H2,1H3,(H,22,25)
InChIKeyCBCAEFHGCJFSRC-UHFFFAOYSA-N
MW438.94 g/mol
LogP3.64
Rot. Bonds3

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

5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 156570307) has the molecular formula C18H16ClFN4O2S2 and a molecular weight of 438.94 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID156570307
Molecular FormulaC18H16ClFN4O2S2
Molecular Weight438.94 g/mol
Exact Mass438.04
IUPAC Name5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ccc3scnc3c2)NS1=O
InChIInChI=1S/C18H16ClFN4O2S2/c1-24-16(18(25)22-11-3-4-13(20)12(19)7-11)8-14(23-28(24)26)10-2-5-17-15(6-10)21-9-27-17/h2-7,9,14,16,23H,8H2,1H3,(H,22,25)
InChIKeyCBCAEFHGCJFSRC-UHFFFAOYSA-N
XLogP3.64
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-5-(5-fluorothiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420083
5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 142419962
N-(3-chloro-4-fluorophenyl)-5-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1-methylidene-1,2,6-thiadiazinane-3-carboxamide
CID 142419847
N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 159810763
N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 156570252
(3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317056
N-(4-fluorophenyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 156570501
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146619377
(3R,5S)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420162
(3S,5R)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420326
2-methyl-N-(3-methylphenyl)-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 156570491
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317228

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of 5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide (CID 156570307) is 5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for 5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide is CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ccc3scnc3c2)NS1=O.
What is the InChIKey of 5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is CBCAEFHGCJFSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2S2/c1-24-16(18(25)22-11-3-4-13(20)12(19)7-11)8-14(23-28(24)26)10-2-5-17-15(6-10)21-9-27-17/h2-7,9,14,16,23H,8H2,1H3,(H,22,25).
What are the key properties of 5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 438.94 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 156570307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).