N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide

C19H18ClFN2O3S2 — CID 41087477

IUPACN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCc1ccc(Cl)c2s/c(=N\C(=O)CCCS(=O)(=O)c3ccc(F)cc3)n(C)c12
InChIInChI=1S/C19H18ClFN2O3S2/c1-12-5-10-15(20)18-17(12)23(2)19(27-18)22-16(24)4-3-11-28(25,26)14-8-6-13(21)7-9-14/h5-10H,3-4,11H2,1-2H3/b22-19-
InChIKeyRCAPJCOQGCSHTI-QOCHGBHMSA-N
MW440.95 g/mol
LogP4.02
Rot. Bonds5

About N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide

N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide (PubChem CID 41087477) has the molecular formula C19H18ClFN2O3S2 and a molecular weight of 440.95 g/mol. Its IUPAC name is N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
PubChem CID41087477
Molecular FormulaC19H18ClFN2O3S2
Molecular Weight440.95 g/mol
Exact Mass440.04
IUPAC NameN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCc1ccc(Cl)c2s/c(=N\C(=O)CCCS(=O)(=O)c3ccc(F)cc3)n(C)c12
InChIInChI=1S/C19H18ClFN2O3S2/c1-12-5-10-15(20)18-17(12)23(2)19(27-18)22-16(24)4-3-11-28(25,26)14-8-6-13(21)7-9-14/h5-10H,3-4,11H2,1-2H3/b22-19-
InChIKeyRCAPJCOQGCSHTI-QOCHGBHMSA-N
XLogP4.02
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(7-chloro-3,4-dimethyl-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-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The IUPAC name of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide (CID 41087477) is N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide.
What is the SMILES notation for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The canonical SMILES for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide is Cc1ccc(Cl)c2s/c(=N\C(=O)CCCS(=O)(=O)c3ccc(F)cc3)n(C)c12.
What is the InChIKey of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The InChIKey is RCAPJCOQGCSHTI-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H18ClFN2O3S2/c1-12-5-10-15(20)18-17(12)23(2)19(27-18)22-16(24)4-3-11-28(25,26)14-8-6-13(21)7-9-14/h5-10H,3-4,11H2,1-2H3/b22-19-.
What are the key properties of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide has a molecular weight of 440.95 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide is sourced from PubChem (CID 41087477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).