N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

C14H17N5O3S2 — CID 77081042

IUPACN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESCn1cnnc1SCCNC(=O)C1Cc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C14H17N5O3S2/c1-19-9-16-17-14(19)23-7-6-15-13(20)11-8-10-4-2-3-5-12(10)24(21,22)18-11/h2-5,9,11,18H,6-8H2,1H3,(H,15,20)
InChIKeyNMRMNDVBWYUFPS-UHFFFAOYSA-N
MW367.46 g/mol
LogP-0.07
Rot. Bonds5

About N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 77081042) has the molecular formula C14H17N5O3S2 and a molecular weight of 367.46 g/mol. Its IUPAC name is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
PubChem CID77081042
Molecular FormulaC14H17N5O3S2
Molecular Weight367.46 g/mol
Exact Mass367.08
IUPAC NameN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESCn1cnnc1SCCNC(=O)C1Cc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C14H17N5O3S2/c1-19-9-16-17-14(19)23-7-6-15-13(20)11-8-10-4-2-3-5-12(10)24(21,22)18-11/h2-5,9,11,18H,6-8H2,1H3,(H,15,20)
InChIKeyNMRMNDVBWYUFPS-UHFFFAOYSA-N
XLogP-0.07
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 99974762
(3S)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 99974761
5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide
CID 75118908
(3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97151656
1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 86286425
(3R)-1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 99986180
(3R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63330633
2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide
CID 77086029
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 45202977
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2335734
(3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 99972048
N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 74236469

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide (CID 77081042) is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide is Cn1cnnc1SCCNC(=O)C1Cc2ccccc2S(=O)(=O)N1.
What is the InChIKey of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is NMRMNDVBWYUFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S2/c1-19-9-16-17-14(19)23-7-6-15-13(20)11-8-10-4-2-3-5-12(10)24(21,22)18-11/h2-5,9,11,18H,6-8H2,1H3,(H,15,20).
What are the key properties of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 367.46 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 77081042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).