N-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide

C22H18ClN3O4S2 — CID 2139177

IUPACN-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
SMILESCOCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S
InChIInChI=1S/C22H18ClN3O4S2/c1-30-11-10-25-21(29)19(32-22(25)31)18-13-6-2-5-9-16(13)26(20(18)28)12-17(27)24-15-8-4-3-7-14(15)23/h2-9H,10-12H2,1H3,(H,24,27)/b19-18-
InChIKeyFRRZCTMVQSEXQN-HNENSFHCSA-N
MW487.99 g/mol
LogP3.54
Rot. Bonds6

About N-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide

N-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (PubChem CID 2139177) has the molecular formula C22H18ClN3O4S2 and a molecular weight of 487.99 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
PubChem CID2139177
Molecular FormulaC22H18ClN3O4S2
Molecular Weight487.99 g/mol
Exact Mass487.04
IUPAC NameN-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
SMILESCOCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S
InChIInChI=1S/C22H18ClN3O4S2/c1-30-11-10-25-21(29)19(32-22(25)31)18-13-6-2-5-9-16(13)26(20(18)28)12-17(27)24-15-8-4-3-7-14(15)23/h2-9H,10-12H2,1H3,(H,24,27)/b19-18-
InChIKeyFRRZCTMVQSEXQN-HNENSFHCSA-N
XLogP3.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (CID 2139177) is N-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S.
What is the InChIKey of N-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?
The InChIKey is FRRZCTMVQSEXQN-HNENSFHCSA-N. The full InChI is InChI=1S/C22H18ClN3O4S2/c1-30-11-10-25-21(29)19(32-22(25)31)18-13-6-2-5-9-16(13)26(20(18)28)12-17(27)24-15-8-4-3-7-14(15)23/h2-9H,10-12H2,1H3,(H,24,27)/b19-18-.
What are the key properties of N-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?
N-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide has a molecular weight of 487.99 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is sourced from PubChem (CID 2139177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).