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

C17H13Cl2FN2O3S2 — CID 16822075

IUPACN-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(F)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C17H13Cl2FN2O3S2/c1-22-15-12(18)6-7-13(19)16(15)26-17(22)21-14(23)8-9-27(24,25)11-4-2-10(20)3-5-11/h2-7H,8-9H2,1H3/b21-17-
InChIKeyIZQBRABDWQKTGB-FXBPSFAMSA-N
MW447.34 g/mol
LogP3.98
Rot. Bonds4

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

N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide (PubChem CID 16822075) has the molecular formula C17H13Cl2FN2O3S2 and a molecular weight of 447.34 g/mol. Its IUPAC name is N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide
PubChem CID16822075
Molecular FormulaC17H13Cl2FN2O3S2
Molecular Weight447.34 g/mol
Exact Mass445.97
IUPAC NameN-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(F)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C17H13Cl2FN2O3S2/c1-22-15-12(18)6-7-13(19)16(15)26-17(22)21-14(23)8-9-27(24,25)11-4-2-10(20)3-5-11/h2-7H,8-9H2,1H3/b21-17-
InChIKeyIZQBRABDWQKTGB-FXBPSFAMSA-N
XLogP3.98
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide?
The IUPAC name of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide (CID 16822075) is N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide.
What is the SMILES notation for N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide?
The canonical SMILES for N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide is Cn1/c(=N/C(=O)CCS(=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)-3-(4-fluorophenyl)sulfonylpropanamide?
The InChIKey is IZQBRABDWQKTGB-FXBPSFAMSA-N. The full InChI is InChI=1S/C17H13Cl2FN2O3S2/c1-22-15-12(18)6-7-13(19)16(15)26-17(22)21-14(23)8-9-27(24,25)11-4-2-10(20)3-5-11/h2-7H,8-9H2,1H3/b21-17-.
What are the key properties of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide?
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide has a molecular weight of 447.34 g/mol, XLogP of 3.98, 4 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)-3-(4-fluorophenyl)sulfonylpropanamide is sourced from PubChem (CID 16822075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).