3-[(3-chloro-4-hydroxyphenyl)methylidene]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-indol-2-one

C19H14ClN3O2S — CID 173184717

IUPAC3-[(3-chloro-4-hydroxyphenyl)methylidene]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-indol-2-one
SMILESCNc1nc(-c2ccc3c(c2)C(=Cc2ccc(O)c(Cl)c2)C(=O)N3)cs1
InChIInChI=1S/C19H14ClN3O2S/c1-21-19-23-16(9-26-19)11-3-4-15-12(8-11)13(18(25)22-15)6-10-2-5-17(24)14(20)7-10/h2-9,24H,1H3,(H,21,23)(H,22,25)
InChIKeyMJAQBQBHRKRKKT-UHFFFAOYSA-N
MW383.86 g/mol
LogP4.70
Rot. Bonds3

About 3-[(3-chloro-4-hydroxyphenyl)methylidene]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-indol-2-one

3-[(3-chloro-4-hydroxyphenyl)methylidene]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-indol-2-one (PubChem CID 173184717) has the molecular formula C19H14ClN3O2S and a molecular weight of 383.86 g/mol. Its IUPAC name is 3-[(3-chloro-4-hydroxyphenyl)methylidene]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3-chloro-4-hydroxyphenyl)methylidene]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-indol-2-one
PubChem CID173184717
Molecular FormulaC19H14ClN3O2S
Molecular Weight383.86 g/mol
Exact Mass383.05
IUPAC Name3-[(3-chloro-4-hydroxyphenyl)methylidene]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-indol-2-one
SMILESCNc1nc(-c2ccc3c(c2)C(=Cc2ccc(O)c(Cl)c2)C(=O)N3)cs1
InChIInChI=1S/C19H14ClN3O2S/c1-21-19-23-16(9-26-19)11-3-4-15-12(8-11)13(18(25)22-15)6-10-2-5-17(24)14(20)7-10/h2-9,24H,1H3,(H,21,23)(H,22,25)
InChIKeyMJAQBQBHRKRKKT-UHFFFAOYSA-N
XLogP4.70
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 87889913
2-chloro-4-[(Z)-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 136781777
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one
CID 85472327
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one
CID 54524274
5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600374
5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
CID 5027354
3-[(2-chloro-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 56974894
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one
CID 54457732
2,4-dimethyl-5-[[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 74407581
2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 25225333
5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 5079357
3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4605716

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-hydroxyphenyl)methylidene]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-indol-2-one?
The IUPAC name of 3-[(3-chloro-4-hydroxyphenyl)methylidene]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-indol-2-one (CID 173184717) is 3-[(3-chloro-4-hydroxyphenyl)methylidene]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-indol-2-one.
What is the SMILES notation for 3-[(3-chloro-4-hydroxyphenyl)methylidene]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-indol-2-one?
The canonical SMILES for 3-[(3-chloro-4-hydroxyphenyl)methylidene]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-indol-2-one is CNc1nc(-c2ccc3c(c2)C(=Cc2ccc(O)c(Cl)c2)C(=O)N3)cs1.
What is the InChIKey of 3-[(3-chloro-4-hydroxyphenyl)methylidene]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-indol-2-one?
The InChIKey is MJAQBQBHRKRKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2S/c1-21-19-23-16(9-26-19)11-3-4-15-12(8-11)13(18(25)22-15)6-10-2-5-17(24)14(20)7-10/h2-9,24H,1H3,(H,21,23)(H,22,25).
What are the key properties of 3-[(3-chloro-4-hydroxyphenyl)methylidene]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-indol-2-one?
3-[(3-chloro-4-hydroxyphenyl)methylidene]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-indol-2-one has a molecular weight of 383.86 g/mol, XLogP of 4.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-hydroxyphenyl)methylidene]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-indol-2-one is sourced from PubChem (CID 173184717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).