2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide

C19H13ClN4O3S — CID 50741405

IUPAC2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide
SMILESNC1=NC(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)S1
InChIInChI=1S/C19H13ClN4O3S/c20-10-5-7-11(8-6-10)22-14(25)9-24-13-4-2-1-3-12(13)15(18(24)27)16-17(26)23-19(21)28-16/h1-8H,9H2,(H,22,25)(H2,21,23,26)/b16-15+
InChIKeyHJTHXPCIISEGGZ-FOCLMDBBSA-N
MW412.86 g/mol
LogP2.62
Rot. Bonds3

About 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide

2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 50741405) has the molecular formula C19H13ClN4O3S and a molecular weight of 412.86 g/mol. Its IUPAC name is 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide
PubChem CID50741405
Molecular FormulaC19H13ClN4O3S
Molecular Weight412.86 g/mol
Exact Mass412.04
IUPAC Name2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide
SMILESNC1=NC(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)S1
InChIInChI=1S/C19H13ClN4O3S/c20-10-5-7-11(8-6-10)22-14(25)9-24-13-4-2-1-3-12(13)15(18(24)27)16-17(26)23-19(21)28-16/h1-8H,9H2,(H,22,25)(H2,21,23,26)/b16-15+
InChIKeyHJTHXPCIISEGGZ-FOCLMDBBSA-N
XLogP2.62
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 50741317
2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide
CID 50741336
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
N-(4-chlorophenyl)-2-[3-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
CID 3414282
(5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one
CID 1201006
(5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one
CID 56698456
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 719174
N-(4-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
CID 3367659
2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 50741120
N-(4-chlorophenyl)-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide
CID 46365483
2-[(5Z)-5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 6034637
N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 1328026

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide (CID 50741405) is 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide is NC1=NC(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)S1.
What is the InChIKey of 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide?
The InChIKey is HJTHXPCIISEGGZ-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H13ClN4O3S/c20-10-5-7-11(8-6-10)22-14(25)9-24-13-4-2-1-3-12(13)15(18(24)27)16-17(26)23-19(21)28-16/h1-8H,9H2,(H,22,25)(H2,21,23,26)/b16-15+.
What are the key properties of 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide?
2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 412.86 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 50741405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).