N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[4-ethyl-5-(nitrosomethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide

C19H16ClF2N3O3S — CID 170449807

IUPACN-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[4-ethyl-5-(nitrosomethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide
SMILESCCc1nc(-c2cc(O)c(C(=O)NC3=C(Cl)CCC=C3F)cc2F)sc1CN=O
InChIInChI=1S/C19H16ClF2N3O3S/c1-2-14-16(8-23-28)29-19(24-14)9-7-15(26)10(6-13(9)22)18(27)25-17-11(20)4-3-5-12(17)21/h5-7,26H,2-4,8H2,1H3,(H,25,27)
InChIKeySIEWPMCBSIUEGR-UHFFFAOYSA-N
MW439.87 g/mol
LogP5.31
Rot. Bonds6

About N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[4-ethyl-5-(nitrosomethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide

N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[4-ethyl-5-(nitrosomethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide (PubChem CID 170449807) has the molecular formula C19H16ClF2N3O3S and a molecular weight of 439.87 g/mol. Its IUPAC name is N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[4-ethyl-5-(nitrosomethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide.

Molecular Properties

Compound NameN-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[4-ethyl-5-(nitrosomethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide
PubChem CID170449807
Molecular FormulaC19H16ClF2N3O3S
Molecular Weight439.87 g/mol
Exact Mass439.06
IUPAC NameN-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[4-ethyl-5-(nitrosomethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide
SMILESCCc1nc(-c2cc(O)c(C(=O)NC3=C(Cl)CCC=C3F)cc2F)sc1CN=O
InChIInChI=1S/C19H16ClF2N3O3S/c1-2-14-16(8-23-28)29-19(24-14)9-7-15(26)10(6-13(9)22)18(27)25-17-11(20)4-3-5-12(17)21/h5-7,26H,2-4,8H2,1H3,(H,25,27)
InChIKeySIEWPMCBSIUEGR-UHFFFAOYSA-N
XLogP5.31
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.87
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chloro-6-fluorophenyl)-4-[5-ethyl-4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide;1,1,1-trifluoropropane
CID 156722458
N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-5-fluoro-4-[5-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)benzamide
CID 170445135
4-[4-ethyl-5-(ethylaminomethyl)-1,3-thiazol-2-yl]-3-fluorophenol
CID 136889740
[2-(4-chloro-2-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methanamine
CID 104840990
[2-(4-chloro-2-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol
CID 122476710
N-[[2-(2,5-difluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841371
N-[[4-ethyl-2-(2-fluoro-5-methylphenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 107932024
5-fluoro-N-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-4-(5-methylpyrazin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide
CID 170442307
3-fluoro-4-[5-(methylaminomethyl)-4-propyl-1,3-thiazol-2-yl]phenol
CID 136889756
1-[4-ethyl-2-(2-fluoro-5-methylphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 107932020
N-[[4-ethyl-2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 113459625
5-fluoro-N-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-4-(6-methyl-3-oxo-4-propylpyrazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 170446513

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[4-ethyl-5-(nitrosomethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide?
The IUPAC name of N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[4-ethyl-5-(nitrosomethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide (CID 170449807) is N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[4-ethyl-5-(nitrosomethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide.
What is the SMILES notation for N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[4-ethyl-5-(nitrosomethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide?
The canonical SMILES for N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[4-ethyl-5-(nitrosomethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide is CCc1nc(-c2cc(O)c(C(=O)NC3=C(Cl)CCC=C3F)cc2F)sc1CN=O.
What is the InChIKey of N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[4-ethyl-5-(nitrosomethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide?
The InChIKey is SIEWPMCBSIUEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3O3S/c1-2-14-16(8-23-28)29-19(24-14)9-7-15(26)10(6-13(9)22)18(27)25-17-11(20)4-3-5-12(17)21/h5-7,26H,2-4,8H2,1H3,(H,25,27).
What are the key properties of N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[4-ethyl-5-(nitrosomethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide?
N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[4-ethyl-5-(nitrosomethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide has a molecular weight of 439.87 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[4-ethyl-5-(nitrosomethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 170449807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).