2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

C14H13ClN2O4S2 — CID 5130295

IUPAC2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)CS(=O)(=O)C(C)=O)sc2cc(Cl)ccc21
InChIInChI=1S/C14H13ClN2O4S2/c1-3-6-17-11-5-4-10(15)7-12(11)22-14(17)16-13(19)8-23(20,21)9(2)18/h3-5,7H,1,6,8H2,2H3/b16-14-
InChIKeyZJENFRMFHXSYOZ-PEZBUJJGSA-N
MW372.86 g/mol
LogP1.93
Rot. Bonds4

About 2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 5130295) has the molecular formula C14H13ClN2O4S2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID5130295
Molecular FormulaC14H13ClN2O4S2
Molecular Weight372.86 g/mol
Exact Mass372.00
IUPAC Name2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)CS(=O)(=O)C(C)=O)sc2cc(Cl)ccc21
InChIInChI=1S/C14H13ClN2O4S2/c1-3-6-17-11-5-4-10(15)7-12(11)22-14(17)16-13(19)8-23(20,21)9(2)18/h3-5,7H,1,6,8H2,2H3/b16-14-
InChIKeyZJENFRMFHXSYOZ-PEZBUJJGSA-N
XLogP1.93
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4082690
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 5223678
2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523506
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 3420141
2,4-dichloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3320324
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethoxybenzamide
CID 4613615
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide
CID 40951814
ethyl 2-[[2-[2-[(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3713898
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 4142836
ethyl 2-[[2-[2-[(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5087009
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892427
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide
CID 4517823

Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (CID 5130295) is 2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is C=CCn1/c(=N/C(=O)CS(=O)(=O)C(C)=O)sc2cc(Cl)ccc21.
What is the InChIKey of 2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is ZJENFRMFHXSYOZ-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H13ClN2O4S2/c1-3-6-17-11-5-4-10(15)7-12(11)22-14(17)16-13(19)8-23(20,21)9(2)18/h3-5,7H,1,6,8H2,2H3/b16-14-.
What are the key properties of 2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 372.86 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 5130295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).