N-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide

C19H15FN2O3S2 — CID 72684489

IUPACN-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)C=Cc2csc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H15FN2O3S2/c1-27(24,25)22-16-8-4-13(5-9-16)18(23)11-10-17-12-26-19(21-17)14-2-6-15(20)7-3-14/h2-12,22H,1H3
InChIKeyBSOVFYGFRXPCPO-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.22
Rot. Bonds6

About N-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide

N-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide (PubChem CID 72684489) has the molecular formula C19H15FN2O3S2 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide
PubChem CID72684489
Molecular FormulaC19H15FN2O3S2
Molecular Weight402.47 g/mol
Exact Mass402.05
IUPAC NameN-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)C=Cc2csc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H15FN2O3S2/c1-27(24,25)22-16-8-4-13(5-9-16)18(23)11-10-17-12-26-19(21-17)14-2-6-15(20)7-3-14/h2-12,22H,1H3
InChIKeyBSOVFYGFRXPCPO-UHFFFAOYSA-N
XLogP4.22
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide (CID 72684489) is N-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C(=O)C=Cc2csc(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide?
The InChIKey is BSOVFYGFRXPCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O3S2/c1-27(24,25)22-16-8-4-13(5-9-16)18(23)11-10-17-12-26-19(21-17)14-2-6-15(20)7-3-14/h2-12,22H,1H3.
What are the key properties of N-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide?
N-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide has a molecular weight of 402.47 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 72684489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).