N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide

C20H20N2O3S2 — CID 40697761

IUPACN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H20N2O3S2/c1-5-10-22-17-11-13(2)14(3)12-18(17)26-20(22)21-19(23)15-6-8-16(9-7-15)27(4,24)25/h5-9,11-12H,1,10H2,2-4H3/b21-20-
InChIKeyRIKRVRFVBLDQME-MRCUWXFGSA-N
MW400.53 g/mol
LogP3.65
Rot. Bonds4

About N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide

N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide (PubChem CID 40697761) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
PubChem CID40697761
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC NameN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H20N2O3S2/c1-5-10-22-17-11-13(2)14(3)12-18(17)26-20(22)21-19(23)15-6-8-16(9-7-15)27(4,24)25/h5-9,11-12H,1,10H2,2-4H3/b21-20-
InChIKeyRIKRVRFVBLDQME-MRCUWXFGSA-N
XLogP3.65
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethylsulfonylbenzamide
CID 41016463
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16799709
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 41016385
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 7524955
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 41016403
4-tert-butyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3347814
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 41018310
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43980130
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 41016387
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 18572808
3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4592155
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 41149159

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide?
The IUPAC name of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide (CID 40697761) is N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide.
What is the SMILES notation for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide?
The canonical SMILES for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide is C=CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide?
The InChIKey is RIKRVRFVBLDQME-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-5-10-22-17-11-13(2)14(3)12-18(17)26-20(22)21-19(23)15-6-8-16(9-7-15)27(4,24)25/h5-9,11-12H,1,10H2,2-4H3/b21-20-.
What are the key properties of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide?
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide has a molecular weight of 400.53 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide is sourced from PubChem (CID 40697761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).