N-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C18H20Cl2N2O4S — CID 126218042

IUPACN-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCCCNC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(OCC)c(Cl)c2)C1=O
InChIInChI=1S/C18H20Cl2N2O4S/c1-3-5-6-21-15(23)10-22-17(24)14(27-18(22)25)9-11-7-12(19)16(26-4-2)13(20)8-11/h7-9H,3-6,10H2,1-2H3,(H,21,23)/b14-9-
InChIKeyNFTQCPVBNAOBOB-ZROIWOOFSA-N
MW431.34 g/mol
LogP4.34
Rot. Bonds8

About N-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126218042) has the molecular formula C18H20Cl2N2O4S and a molecular weight of 431.34 g/mol. Its IUPAC name is N-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126218042
Molecular FormulaC18H20Cl2N2O4S
Molecular Weight431.34 g/mol
Exact Mass430.05
IUPAC NameN-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCCCNC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(OCC)c(Cl)c2)C1=O
InChIInChI=1S/C18H20Cl2N2O4S/c1-3-5-6-21-15(23)10-22-17(24)14(27-18(22)25)9-11-7-12(19)16(26-4-2)13(20)8-11/h7-9H,3-6,10H2,1-2H3,(H,21,23)/b14-9-
InChIKeyNFTQCPVBNAOBOB-ZROIWOOFSA-N
XLogP4.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126136059
2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126240203
2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126101421
N-(2-bromophenyl)-2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126339656
(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1333807
2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126280164
ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126156680
2-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126111917
2-[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 5068425
(5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126065596
ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate
CID 126159339
2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126145339

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126218042) is N-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCCCNC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(OCC)c(Cl)c2)C1=O.
What is the InChIKey of N-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is NFTQCPVBNAOBOB-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H20Cl2N2O4S/c1-3-5-6-21-15(23)10-22-17(24)14(27-18(22)25)9-11-7-12(19)16(26-4-2)13(20)8-11/h7-9H,3-6,10H2,1-2H3,(H,21,23)/b14-9-.
What are the key properties of N-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 431.34 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126218042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).