(E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide

C18H13ClFN3O3S2 — CID 6176689

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C18H13ClFN3O3S2/c19-15-2-1-3-16(20)14(15)8-9-17(24)22-12-4-6-13(7-5-12)28(25,26)23-18-21-10-11-27-18/h1-11H,(H,21,23)(H,22,24)/b9-8+
InChIKeyHDBHHSIBCQVFSQ-CMDGGOBGSA-N
MW437.91 g/mol
LogP4.39
Rot. Bonds6

About (E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 6176689) has the molecular formula C18H13ClFN3O3S2 and a molecular weight of 437.91 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
PubChem CID6176689
Molecular FormulaC18H13ClFN3O3S2
Molecular Weight437.91 g/mol
Exact Mass437.01
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C18H13ClFN3O3S2/c19-15-2-1-3-16(20)14(15)8-9-17(24)22-12-4-6-13(7-5-12)28(25,26)23-18-21-10-11-27-18/h1-11H,(H,21,23)(H,22,24)/b9-8+
InChIKeyHDBHHSIBCQVFSQ-CMDGGOBGSA-N
XLogP4.39
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 6261465
3-(3-methylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530821
3-(2-methylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530822
(E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 1291564
3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530804
3-(2-chloro-6-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 898451
(E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 22918896
3-(2-methoxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1182198
N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4122055
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 6105621
1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25037471
(E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1189511

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide (CID 6176689) is (E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide is O=C(/C=C/c1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is HDBHHSIBCQVFSQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H13ClFN3O3S2/c19-15-2-1-3-16(20)14(15)8-9-17(24)22-12-4-6-13(7-5-12)28(25,26)23-18-21-10-11-27-18/h1-11H,(H,21,23)(H,22,24)/b9-8+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 437.91 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 6176689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).