2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide

C18H21N3O3S2 — CID 43983462

IUPAC2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)CC2CCCCC2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H21N3O3S2/c1-2-10-21-15-9-8-14(26(19,23)24)12-16(15)25-18(21)20-17(22)11-13-6-4-3-5-7-13/h1,8-9,12-13H,3-7,10-11H2,(H2,19,23,24)/b20-18-
InChIKeyBDGYALOLIQZISR-ZZEZOPTASA-N
MW391.52 g/mol
LogP2.38
Rot. Bonds4

About 2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide

2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 43983462) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID43983462
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)CC2CCCCC2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H21N3O3S2/c1-2-10-21-15-9-8-14(26(19,23)24)12-16(15)25-18(21)20-17(22)11-13-6-4-3-5-7-13/h1,8-9,12-13H,3-7,10-11H2,(H2,19,23,24)/b20-18-
InChIKeyBDGYALOLIQZISR-ZZEZOPTASA-N
XLogP2.38
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43940528
2-cyclohexyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945427
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
2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983483
2-(4-ethoxyphenoxy)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983479
3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945142
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
3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945141
3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16822968
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 2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide (CID 43983462) is 2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)CC2CCCCC2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is BDGYALOLIQZISR-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-2-10-21-15-9-8-14(26(19,23)24)12-16(15)25-18(21)20-17(22)11-13-6-4-3-5-7-13/h1,8-9,12-13H,3-7,10-11H2,(H2,19,23,24)/b20-18-.
What are the key properties of 2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide?
2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 391.52 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 43983462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).