(4-fluorophenyl)methyl 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate

C23H24FN3O4S — CID 42982300

IUPAC(4-fluorophenyl)methyl 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
SMILESCCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)OCc3ccc(F)cc3)c2)S1
InChIInChI=1S/C23H24FN3O4S/c1-3-27(4-2)23-26-21(29)19(32-23)13-20(28)25-18-7-5-6-16(12-18)22(30)31-14-15-8-10-17(24)11-9-15/h5-12,19H,3-4,13-14H2,1-2H3,(H,25,28)
InChIKeyZTTNLDXOMXLKSS-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.85
Rot. Bonds8

About (4-fluorophenyl)methyl 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate

(4-fluorophenyl)methyl 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate (PubChem CID 42982300) has the molecular formula C23H24FN3O4S and a molecular weight of 457.53 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
PubChem CID42982300
Molecular FormulaC23H24FN3O4S
Molecular Weight457.53 g/mol
Exact Mass457.15
IUPAC Name(4-fluorophenyl)methyl 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
SMILESCCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)OCc3ccc(F)cc3)c2)S1
InChIInChI=1S/C23H24FN3O4S/c1-3-27(4-2)23-26-21(29)19(32-23)13-20(28)25-18-7-5-6-16(12-18)22(30)31-14-15-8-10-17(24)11-9-15/h5-12,19H,3-4,13-14H2,1-2H3,(H,25,28)
InChIKeyZTTNLDXOMXLKSS-UHFFFAOYSA-N
XLogP3.85
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-{[(3-oxo-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-2-yl)acetyl]amino}benzoate
CID 3780273
3-(2-(4-Oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl)acetamido)benzoic acid
CID 2999097
Methyl 3-{[(benzylsulfanyl)acetyl]amino}benzoate
CID 685912
4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 135408405
Ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2155112
Methyl 3-({[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetyl}amino)benzoate
CID 135444481
Methyl 4-(3-{[(methylamino)(phenylimino)methyl]sulfanyl}-2,5-dioxo-1-pyrrolidinyl)benzoate
CID 4216167
Dimethyl 5-({[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetyl}amino)isophthalate
CID 135448852
3-({3-Ethyl-2-[(Z)-ethylimino]-4-oxo-[1,3]thiazinane-6-carbonyl}-amino)-benzoic acid
CID 649595
(Z)-ethyl 4-((3-allyl-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene)amino)benzoate
CID 660286
Methyl 3-({[(6-amino-4-oxo-1-phenyl-1,4-dihydro-2-pyrimidinyl)thio]acetyl}amino)benzoate
CID 1304866
Methyl 4-{[{[1-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]thio}(methylamino)methylene]amino}benzoate
CID 2869082

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate?
The IUPAC name of (4-fluorophenyl)methyl 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate (CID 42982300) is (4-fluorophenyl)methyl 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for (4-fluorophenyl)methyl 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate?
The canonical SMILES for (4-fluorophenyl)methyl 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate is CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)OCc3ccc(F)cc3)c2)S1.
What is the InChIKey of (4-fluorophenyl)methyl 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate?
The InChIKey is ZTTNLDXOMXLKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S/c1-3-27(4-2)23-26-21(29)19(32-23)13-20(28)25-18-7-5-6-16(12-18)22(30)31-14-15-8-10-17(24)11-9-15/h5-12,19H,3-4,13-14H2,1-2H3,(H,25,28).
What are the key properties of (4-fluorophenyl)methyl 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate?
(4-fluorophenyl)methyl 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate has a molecular weight of 457.53 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 42982300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).