2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

C17H12IN3O3S2 — CID 4107518

IUPAC2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2I)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H12IN3O3S2/c1-2-9-21-14-8-7-11(26(19,23)24)10-15(14)25-17(21)20-16(22)12-5-3-4-6-13(12)18/h1,3-8,10H,9H2,(H2,19,23,24)/b20-17-
InChIKeyHZCGYMKKRNEKPV-JZJYNLBNSA-N
MW497.34 g/mol
LogP2.33
Rot. Bonds3

About 2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4107518) has the molecular formula C17H12IN3O3S2 and a molecular weight of 497.34 g/mol. Its IUPAC name is 2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4107518
Molecular FormulaC17H12IN3O3S2
Molecular Weight497.34 g/mol
Exact Mass496.94
IUPAC Name2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2I)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H12IN3O3S2/c1-2-9-21-14-8-7-11(26(19,23)24)10-15(14)25-17(21)20-16(22)12-5-3-4-6-13(12)18/h1,3-8,10H,9H2,(H2,19,23,24)/b20-17-
InChIKeyHZCGYMKKRNEKPV-JZJYNLBNSA-N
XLogP2.33
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4688048
4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4283084
N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340064
1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide
CID 42111601
2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983462
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 3326877
2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4150964
2-(4-ethoxyphenoxy)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983479
2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983483
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 5046210
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4107518) is 2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccccc2I)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is HZCGYMKKRNEKPV-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H12IN3O3S2/c1-2-9-21-14-8-7-11(26(19,23)24)10-15(14)25-17(21)20-16(22)12-5-3-4-6-13(12)18/h1,3-8,10H,9H2,(H2,19,23,24)/b20-17-.
What are the key properties of 2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 497.34 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4107518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).