1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide

C16H15N5O3S2 — CID 42111601

IUPAC1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccn(CC)n2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C16H15N5O3S2/c1-3-8-21-13-6-5-11(26(17,23)24)10-14(13)25-16(21)18-15(22)12-7-9-20(4-2)19-12/h1,5-7,9-10H,4,8H2,2H3,(H2,17,23,24)/b18-16-
InChIKeyIDSGCGDGVOVFMB-VLGSPTGOSA-N
MW389.46 g/mol
LogP0.94
Rot. Bonds4

About 1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide

1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide (PubChem CID 42111601) has the molecular formula C16H15N5O3S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide
PubChem CID42111601
Molecular FormulaC16H15N5O3S2
Molecular Weight389.46 g/mol
Exact Mass389.06
IUPAC Name1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccn(CC)n2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C16H15N5O3S2/c1-3-8-21-13-6-5-11(26(17,23)24)10-14(13)25-16(21)18-15(22)12-7-9-20(4-2)19-12/h1,5-7,9-10H,4,8H2,2H3,(H2,17,23,24)/b18-16-
InChIKeyIDSGCGDGVOVFMB-VLGSPTGOSA-N
XLogP0.94
TPSA112.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16822968
1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide
CID 42111603
2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4107518
4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4688048
2-(4-ethoxyphenoxy)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983479
4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4283084
2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983462
N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340064
2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983483
N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540796
2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide
CID 40892616
3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3522194

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide (CID 42111601) is 1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide is C#CCn1/c(=N/C(=O)c2ccn(CC)n2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide?
The InChIKey is IDSGCGDGVOVFMB-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H15N5O3S2/c1-3-8-21-13-6-5-11(26(17,23)24)10-14(13)25-16(21)18-15(22)12-7-9-20(4-2)19-12/h1,5-7,9-10H,4,8H2,2H3,(H2,17,23,24)/b18-16-.
What are the key properties of 1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide?
1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide is sourced from PubChem (CID 42111601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).