N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide

C18H15Cl2FN2O3S2 — CID 25407387

IUPACN-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C18H15Cl2FN2O3S2/c1-23-16-13(19)8-9-14(20)17(16)27-18(23)22-15(24)3-2-10-28(25,26)12-6-4-11(21)5-7-12/h4-9H,2-3,10H2,1H3/b22-18-
InChIKeyGEBGEEDONNBVJR-PYCFMQQDSA-N
MW461.37 g/mol
LogP4.37
Rot. Bonds5

About N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide

N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide (PubChem CID 25407387) has the molecular formula C18H15Cl2FN2O3S2 and a molecular weight of 461.37 g/mol. Its IUPAC name is N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
PubChem CID25407387
Molecular FormulaC18H15Cl2FN2O3S2
Molecular Weight461.37 g/mol
Exact Mass459.99
IUPAC NameN-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C18H15Cl2FN2O3S2/c1-23-16-13(19)8-9-14(20)17(16)27-18(23)22-15(24)3-2-10-28(25,26)12-6-4-11(21)5-7-12/h4-9H,2-3,10H2,1H3/b22-18-
InChIKeyGEBGEEDONNBVJR-PYCFMQQDSA-N
XLogP4.37
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The IUPAC name of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide (CID 25407387) is N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide.
What is the SMILES notation for N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The canonical SMILES for N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide is Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2c(Cl)ccc(Cl)c21.
What is the InChIKey of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The InChIKey is GEBGEEDONNBVJR-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O3S2/c1-23-16-13(19)8-9-14(20)17(16)27-18(23)22-15(24)3-2-10-28(25,26)12-6-4-11(21)5-7-12/h4-9H,2-3,10H2,1H3/b22-18-.
What are the key properties of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide has a molecular weight of 461.37 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide is sourced from PubChem (CID 25407387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).