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

C14H11ClN2O3S3 — CID 135531971

IUPACN-(4-chlorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide
SMILESCN1c2ccsc2C(O)=C(C(=S)Nc2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C14H11ClN2O3S3/c1-17-10-6-7-22-12(10)11(18)13(23(17,19)20)14(21)16-9-4-2-8(15)3-5-9/h2-7,18H,1H3,(H,16,21)
InChIKeyOIXDGQDMKITYHV-UHFFFAOYSA-N
MW386.91 g/mol
LogP3.85
Rot. Bonds2

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

N-(4-chlorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide (PubChem CID 135531971) has the molecular formula C14H11ClN2O3S3 and a molecular weight of 386.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide
PubChem CID135531971
Molecular FormulaC14H11ClN2O3S3
Molecular Weight386.91 g/mol
Exact Mass385.96
IUPAC NameN-(4-chlorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide
SMILESCN1c2ccsc2C(O)=C(C(=S)Nc2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C14H11ClN2O3S3/c1-17-10-6-7-22-12(10)11(18)13(23(17,19)20)14(21)16-9-4-2-8(15)3-5-9/h2-7,18H,1H3,(H,16,21)
InChIKeyOIXDGQDMKITYHV-UHFFFAOYSA-N
XLogP3.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide (CID 135531971) is N-(4-chlorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide is CN1c2ccsc2C(O)=C(C(=S)Nc2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of N-(4-chlorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide?
The InChIKey is OIXDGQDMKITYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S3/c1-17-10-6-7-22-12(10)11(18)13(23(17,19)20)14(21)16-9-4-2-8(15)3-5-9/h2-7,18H,1H3,(H,16,21).
What are the key properties of N-(4-chlorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide?
N-(4-chlorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide has a molecular weight of 386.91 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide is sourced from PubChem (CID 135531971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).