1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one

C21H16N2O2S — CID 1251052

IUPAC1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one
SMILESCc1cccc(Nc2nc(O)c(C=C3C(=O)C=Cc4ccccc43)s2)c1
InChIInChI=1S/C21H16N2O2S/c1-13-5-4-7-15(11-13)22-21-23-20(25)19(26-21)12-17-16-8-3-2-6-14(16)9-10-18(17)24/h2-12,25H,1H3,(H,22,23)
InChIKeyJCONNAFGBYWDEE-UHFFFAOYSA-N
MW360.44 g/mol
LogP5.04
Rot. Bonds3

About 1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one

1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one (PubChem CID 1251052) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one.

Molecular Properties

Compound Name1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one
PubChem CID1251052
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one
SMILESCc1cccc(Nc2nc(O)c(C=C3C(=O)C=Cc4ccccc43)s2)c1
InChIInChI=1S/C21H16N2O2S/c1-13-5-4-7-15(11-13)22-21-23-20(25)19(26-21)12-17-16-8-3-2-6-14(16)9-10-18(17)24/h2-12,25H,1H3,(H,22,23)
InChIKeyJCONNAFGBYWDEE-UHFFFAOYSA-N
XLogP5.04
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.04
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

(3E)-3-[(2-anilino-4-hydroxy-1,3-thiazol-5-yl)methylidene]-8-methyl-1H-quinoline-2,4-dione
CID 15471561
sodium 3-[4-[[4-hydroxy-5-[(1-oxonaphthalen-2-ylidene)methyl]-1,3-thiazol-2-yl]amino]phenyl]propanoate
CID 159715967
3-[[4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 4762524
1-[(3-amino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]naphthalen-2-one
CID 1228552
2-anilino-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol
CID 946042
2-(4-chloro-3-methylanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol
CID 136736987
2-[2-(3-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956720
4-hydroxy-3-[2-(4-methylphenoxy)ethyl]-5-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-one
CID 135968452
2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol
CID 137107291
5-(2-methylphenyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 143729338
1-[4-amino-2-(3-methylanilino)-1,3-thiazol-5-yl]ethanone
CID 46285576
4-methyl-2-(3-methylanilino)-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 53152765

Frequently Asked Questions

What is the IUPAC name of 1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one?
The IUPAC name of 1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one (CID 1251052) is 1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one.
What is the SMILES notation for 1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one?
The canonical SMILES for 1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one is Cc1cccc(Nc2nc(O)c(C=C3C(=O)C=Cc4ccccc43)s2)c1.
What is the InChIKey of 1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one?
The InChIKey is JCONNAFGBYWDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-13-5-4-7-15(11-13)22-21-23-20(25)19(26-21)12-17-16-8-3-2-6-14(16)9-10-18(17)24/h2-12,25H,1H3,(H,22,23).
What are the key properties of 1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one?
1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one has a molecular weight of 360.44 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one is sourced from PubChem (CID 1251052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).