N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide

C27H24FN3O3S2 — CID 18899712

IUPACN-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
SMILESCCOc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)c4ccccc4F)c3)n2)cc1
InChIInChI=1S/C27H24FN3O3S2/c1-3-34-20-13-11-18(12-14-20)24-16-35-27(30-24)31-25(32)17(2)36-21-8-6-7-19(15-21)29-26(33)22-9-4-5-10-23(22)28/h4-17H,3H2,1-2H3,(H,29,33)(H,30,31,32)
InChIKeyNLEPCZDMZBORAW-UHFFFAOYSA-N
MW521.64 g/mol
LogP6.72
Rot. Bonds9

About N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide

N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 18899712) has the molecular formula C27H24FN3O3S2 and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
PubChem CID18899712
Molecular FormulaC27H24FN3O3S2
Molecular Weight521.64 g/mol
Exact Mass521.12
IUPAC NameN-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
SMILESCCOc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)c4ccccc4F)c3)n2)cc1
InChIInChI=1S/C27H24FN3O3S2/c1-3-34-20-13-11-18(12-14-20)24-16-35-27(30-24)31-25(32)17(2)36-21-8-6-7-19(15-21)29-26(33)22-9-4-5-10-23(22)28/h4-17H,3H2,1-2H3,(H,29,33)(H,30,31,32)
InChIKeyNLEPCZDMZBORAW-UHFFFAOYSA-N
XLogP6.72
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 18899711
2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895080
(E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18895332
2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895045
8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895530
8-[[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 19713340
6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18895188
8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895512
4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899785
2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18900354
2-fluoro-N-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide
CID 18899768
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18899694

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide (CID 18899712) is N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide is CCOc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)c4ccccc4F)c3)n2)cc1.
What is the InChIKey of N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is NLEPCZDMZBORAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3S2/c1-3-34-20-13-11-18(12-14-20)24-16-35-27(30-24)31-25(32)17(2)36-21-8-6-7-19(15-21)29-26(33)22-9-4-5-10-23(22)28/h4-17H,3H2,1-2H3,(H,29,33)(H,30,31,32).
What are the key properties of N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 521.64 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 18899712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).