N-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide

C14H10ClFN2O3S3 — CID 135447057

IUPACN-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide
SMILESCN1c2ccsc2C(O)=C(C(=S)Nc2ccc(F)c(Cl)c2)S1(=O)=O
InChIInChI=1S/C14H10ClFN2O3S3/c1-18-10-4-5-23-12(10)11(19)13(24(18,20)21)14(22)17-7-2-3-9(16)8(15)6-7/h2-6,19H,1H3,(H,17,22)
InChIKeyXSLYZNNPNYMZND-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.99
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide

N-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide (PubChem CID 135447057) has the molecular formula C14H10ClFN2O3S3 and a molecular weight of 404.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide
PubChem CID135447057
Molecular FormulaC14H10ClFN2O3S3
Molecular Weight404.90 g/mol
Exact Mass403.95
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide
SMILESCN1c2ccsc2C(O)=C(C(=S)Nc2ccc(F)c(Cl)c2)S1(=O)=O
InChIInChI=1S/C14H10ClFN2O3S3/c1-18-10-4-5-23-12(10)11(19)13(24(18,20)21)14(22)17-7-2-3-9(16)8(15)6-7/h2-6,19H,1H3,(H,17,22)
InChIKeyXSLYZNNPNYMZND-UHFFFAOYSA-N
XLogP3.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
3-[(4-chlorophenyl)hydrazinylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 2820508
N-(3-chloro-4-fluorophenyl)-2-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 142420079
(2R)-2-acetamido-N-(3-chloro-4-fluorophenyl)propanamide
CID 51648206
N-(3-chloro-4-fluorophenyl)-2-(3-hydroxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317452
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317589
3-chloro-4-fluoro-N-methylaniline;ethane
CID 142993697
(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
5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
CID 135317121
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135318357
(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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide (CID 135447057) is N-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide is CN1c2ccsc2C(O)=C(C(=S)Nc2ccc(F)c(Cl)c2)S1(=O)=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide?
The InChIKey is XSLYZNNPNYMZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O3S3/c1-18-10-4-5-23-12(10)11(19)13(24(18,20)21)14(22)17-7-2-3-9(16)8(15)6-7/h2-6,19H,1H3,(H,17,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide?
N-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide has a molecular weight of 404.90 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide is sourced from PubChem (CID 135447057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).