N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide

C15H18N2O3S2 — CID 4145574

IUPACN-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC=CCn1/c(=N/C(=O)CCC)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C15H18N2O3S2/c1-4-6-14(18)16-15-17(9-5-2)12-8-7-11(22(3,19)20)10-13(12)21-15/h5,7-8,10H,2,4,6,9H2,1,3H3/b16-15-
InChIKeyGRTKQIGBGJHQSJ-NXVVXOECSA-N
MW338.45 g/mol
LogP2.52
Rot. Bonds5

About N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide

N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 4145574) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID4145574
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC NameN-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC=CCn1/c(=N/C(=O)CCC)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C15H18N2O3S2/c1-4-6-14(18)16-15-17(9-5-2)12-8-7-11(22(3,19)20)10-13(12)21-15/h5,7-8,10H,2,4,6,9H2,1,3H3/b16-15-
InChIKeyGRTKQIGBGJHQSJ-NXVVXOECSA-N
XLogP2.52
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide (CID 4145574) is N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide is C=CCn1/c(=N/C(=O)CCC)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is GRTKQIGBGJHQSJ-NXVVXOECSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-4-6-14(18)16-15-17(9-5-2)12-8-7-11(22(3,19)20)10-13(12)21-15/h5,7-8,10H,2,4,6,9H2,1,3H3/b16-15-.
What are the key properties of N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 338.45 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 4145574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).