N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide

C16H13N3O3S3 — CID 41340064

IUPACN-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
SMILESC#CCn1/c(=N/C(=O)Cc2cccs2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C16H13N3O3S3/c1-2-7-19-13-6-5-12(25(17,21)22)10-14(13)24-16(19)18-15(20)9-11-4-3-8-23-11/h1,3-6,8,10H,7,9H2,(H2,17,21,22)/b18-16-
InChIKeyRNFBDBXIZBDTFW-VLGSPTGOSA-N
MW391.50 g/mol
LogP1.71
Rot. Bonds4

About N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide

N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide (PubChem CID 41340064) has the molecular formula C16H13N3O3S3 and a molecular weight of 391.50 g/mol. Its IUPAC name is N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
PubChem CID41340064
Molecular FormulaC16H13N3O3S3
Molecular Weight391.50 g/mol
Exact Mass391.01
IUPAC NameN-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
SMILESC#CCn1/c(=N/C(=O)Cc2cccs2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C16H13N3O3S3/c1-2-7-19-13-6-5-12(25(17,21)22)10-14(13)24-16(19)18-15(20)9-11-4-3-8-23-11/h1,3-6,8,10H,7,9H2,(H2,17,21,22)/b18-16-
InChIKeyRNFBDBXIZBDTFW-VLGSPTGOSA-N
XLogP1.71
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340062
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340182
2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983483
2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983462
2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4107518
2-(4-ethoxyphenoxy)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983479
3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16822968
4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4688048
2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945305
N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 4526142
4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4283084
1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide
CID 42111601

Frequently Asked Questions

What is the IUPAC name of N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide?
The IUPAC name of N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide (CID 41340064) is N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide?
The canonical SMILES for N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide is C#CCn1/c(=N/C(=O)Cc2cccs2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide?
The InChIKey is RNFBDBXIZBDTFW-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H13N3O3S3/c1-2-7-19-13-6-5-12(25(17,21)22)10-14(13)24-16(19)18-15(20)9-11-4-3-8-23-11/h1,3-6,8,10H,7,9H2,(H2,17,21,22)/b18-16-.
What are the key properties of N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide?
N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide has a molecular weight of 391.50 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 41340064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).