4-[4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid

C23H19N3O3S — CID 5007235

IUPAC4-[4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1
InChIInChI=1S/C23H19N3O3S/c27-21(12-13-22(28)29)24-17-10-8-16(9-11-17)20-14-30-23(26-20)25-19-7-3-5-15-4-1-2-6-18(15)19/h1-11,14H,12-13H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyJWHQPVYQIICFKV-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.51
Rot. Bonds7

About 4-[4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid

4-[4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid (PubChem CID 5007235) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid
PubChem CID5007235
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name4-[4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1
InChIInChI=1S/C23H19N3O3S/c27-21(12-13-22(28)29)24-17-10-8-16(9-11-17)20-14-30-23(26-20)25-19-7-3-5-15-4-1-2-6-18(15)19/h1-11,14H,12-13H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyJWHQPVYQIICFKV-UHFFFAOYSA-N
XLogP5.51
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(naphthalen-1-yl)-4-phenylthiazol-2-amine
CID 4015979
2-[2-(Naphthylamino)-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 3145376
[4-(4-Fluorophenyl)-2-(1-naphthylamino)-1,3-thiazol-5-yl]acetic acid
CID 1001562
4-Oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid
CID 2110557
N-Hydroxy-2-[2-(3-naphthalen-1-yl-ureido)-thiazol-4-yl]-acetamide
CID 44397574
4-[(4-Naphthalen-2-yl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 1537394
N-(3-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}phenyl)acetamide
CID 2215375
(2~{s})-2-Cyclohexyl-4-Oxidanylidene-4-[[7-(4-Phenyl-1,3-Thiazol-2-Yl)quinolin-2-Yl]amino]butanoic Acid
CID 124037109
N-(4-{2-[(2-methylphenyl)amino]-1,3-thiazol-4-yl}phenyl)acetamide
CID 810480
N-(2,3-dimethylphenyl)-2-[2-(phenylamino)-1,3-thiazol-4-yl]acetamide
CID 27377774
6-{[4-(Naphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 4231385
N-[3-[2-(2-ethylanilino)-1,3-thiazol-4-yl]phenyl]acetamide;oxalic acid
CID 2959445

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid (CID 5007235) is 4-[4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1.
What is the InChIKey of 4-[4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid?
The InChIKey is JWHQPVYQIICFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c27-21(12-13-22(28)29)24-17-10-8-16(9-11-17)20-14-30-23(26-20)25-19-7-3-5-15-4-1-2-6-18(15)19/h1-11,14H,12-13H2,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 4-[4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid?
4-[4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid has a molecular weight of 417.49 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 5007235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).