(5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one

C18H12ClN3O2S — CID 56698456

IUPAC(5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C2\C(=O)N(Cc3ccccc3Cl)c3ccccc32)S1
InChIInChI=1S/C18H12ClN3O2S/c19-12-7-3-1-5-10(12)9-22-13-8-4-2-6-11(13)14(17(22)24)15-16(23)21-18(20)25-15/h1-8H,9H2,(H2,20,21,23)/b15-14+
InChIKeyKWQUPZXGJZXZFX-CCEZHUSRSA-N
MW369.83 g/mol
LogP3.19
Rot. Bonds2

About (5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one (PubChem CID 56698456) has the molecular formula C18H12ClN3O2S and a molecular weight of 369.83 g/mol. Its IUPAC name is (5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one
PubChem CID56698456
Molecular FormulaC18H12ClN3O2S
Molecular Weight369.83 g/mol
Exact Mass369.03
IUPAC Name(5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C2\C(=O)N(Cc3ccccc3Cl)c3ccccc32)S1
InChIInChI=1S/C18H12ClN3O2S/c19-12-7-3-1-5-10(12)9-22-13-8-4-2-6-11(13)14(17(22)24)15-16(23)21-18(20)25-15/h1-8H,9H2,(H2,20,21,23)/b15-14+
InChIKeyKWQUPZXGJZXZFX-CCEZHUSRSA-N
XLogP3.19
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one
CID 1201006
2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide
CID 50741405
(5E)-3-benzyl-2-benzylimino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazolidin-4-one
CID 126390649
5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3855090
2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2130912
(5Z)-2-(4-chlorophenyl)imino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazolidin-4-one
CID 135448763
(5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2130061
N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1385855
methyl 6-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195872
(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2130933
(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135648727
N-(4-chlorophenyl)-2-[3-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
CID 3869774

Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one (CID 56698456) is (5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one is NC1=NC(=O)/C(=C2\C(=O)N(Cc3ccccc3Cl)c3ccccc32)S1.
What is the InChIKey of (5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one?
The InChIKey is KWQUPZXGJZXZFX-CCEZHUSRSA-N. The full InChI is InChI=1S/C18H12ClN3O2S/c19-12-7-3-1-5-10(12)9-22-13-8-4-2-6-11(13)14(17(22)24)15-16(23)21-18(20)25-15/h1-8H,9H2,(H2,20,21,23)/b15-14+.
What are the key properties of (5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one has a molecular weight of 369.83 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 56698456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).