N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide

C17H19N5O3S — CID 136558389

IUPACN-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
SMILESCC(C1CC1)n1nccc1NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H19N5O3S/c1-11(12-6-7-12)22-15(8-9-19-22)20-16(23)10-18-17-13-4-2-3-5-14(13)26(24,25)21-17/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,18,21)(H,20,23)
InChIKeyWZKNMUFNQASDRX-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.53
Rot. Bonds5

About N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide

N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide (PubChem CID 136558389) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide.

Molecular Properties

Compound NameN-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
PubChem CID136558389
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC NameN-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
SMILESCC(C1CC1)n1nccc1NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H19N5O3S/c1-11(12-6-7-12)22-15(8-9-19-22)20-16(23)10-18-17-13-4-2-3-5-14(13)26(24,25)21-17/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,18,21)(H,20,23)
InChIKeyWZKNMUFNQASDRX-UHFFFAOYSA-N
XLogP1.53
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
The IUPAC name of N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide (CID 136558389) is N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide.
What is the SMILES notation for N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
The canonical SMILES for N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide is CC(C1CC1)n1nccc1NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
The InChIKey is WZKNMUFNQASDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-11(12-6-7-12)22-15(8-9-19-22)20-16(23)10-18-17-13-4-2-3-5-14(13)26(24,25)21-17/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,18,21)(H,20,23).
What are the key properties of N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide has a molecular weight of 373.44 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide is sourced from PubChem (CID 136558389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).