N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide

C16H15N3O5S — CID 168539748

IUPACN-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2cc(NC=C3C(=O)OC(C)(C)OC3=O)ccc2s1
InChIInChI=1S/C16H15N3O5S/c1-8(20)18-15-19-11-6-9(4-5-12(11)25-15)17-7-10-13(21)23-16(2,3)24-14(10)22/h4-7,17H,1-3H3,(H,18,19,20)
InChIKeyFWJSWUVHFJCKRC-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.39
Rot. Bonds3

About N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide

N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 168539748) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide
PubChem CID168539748
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC NameN-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2cc(NC=C3C(=O)OC(C)(C)OC3=O)ccc2s1
InChIInChI=1S/C16H15N3O5S/c1-8(20)18-15-19-11-6-9(4-5-12(11)25-15)17-7-10-13(21)23-16(2,3)24-14(10)22/h4-7,17H,1-3H3,(H,18,19,20)
InChIKeyFWJSWUVHFJCKRC-UHFFFAOYSA-N
XLogP2.39
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid
CID 168541017
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 17189887
2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 18525258
5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538818
N-(2-acetamido-1,3-benzothiazol-5-yl)-2-methylbenzamide
CID 46328641
N-[5-(benzenesulfonamido)-1,3-benzothiazol-2-yl]acetamide
CID 20971886
N-(2-acetamido-1,3-benzothiazol-5-yl)-3-chlorobenzamide
CID 46328625
3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 950941
N-[5-[(3-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]acetamide
CID 20971915
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 3236330
N-[5-[(3-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]acetamide
CID 20971908
N-[5-(cyclohexylcarbamoylamino)-1,3-benzothiazol-2-yl]acetamide
CID 46385341

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide (CID 168539748) is N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2cc(NC=C3C(=O)OC(C)(C)OC3=O)ccc2s1.
What is the InChIKey of N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is FWJSWUVHFJCKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-8(20)18-15-19-11-6-9(4-5-12(11)25-15)17-7-10-13(21)23-16(2,3)24-14(10)22/h4-7,17H,1-3H3,(H,18,19,20).
What are the key properties of N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide?
N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 361.38 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 168539748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).