N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C20H14ClN3O8S — CID 126361344

IUPACN-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)cc1Cl
InChIInChI=1S/C20H14ClN3O8S/c1-30-14-3-2-11(6-12(14)21)22-18(25)8-23-19(26)17(33-20(23)27)5-10-4-15-16(32-9-31-15)7-13(10)24(28)29/h2-7H,8-9H2,1H3,(H,22,25)/b17-5-
InChIKeyDNSTUBBQJXOBHW-ZWSORDCHSA-N
MW491.87 g/mol
LogP3.66
Rot. Bonds6

About N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126361344) has the molecular formula C20H14ClN3O8S and a molecular weight of 491.87 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126361344
Molecular FormulaC20H14ClN3O8S
Molecular Weight491.87 g/mol
Exact Mass491.02
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)cc1Cl
InChIInChI=1S/C20H14ClN3O8S/c1-30-14-3-2-11(6-12(14)21)22-18(25)8-23-19(26)17(33-20(23)27)5-10-4-15-16(32-9-31-15)7-13(10)24(28)29/h2-7H,8-9H2,1H3,(H,22,25)/b17-5-
InChIKeyDNSTUBBQJXOBHW-ZWSORDCHSA-N
XLogP3.66
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.87
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

propyl 2-chloro-5-[[2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126362764
N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126358769
N-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4999001
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126160185
N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126279944
N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126281949
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126226228
N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124553338
N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126276987
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 3938315
N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126280070
2-[2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 3660824

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126361344) is N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is DNSTUBBQJXOBHW-ZWSORDCHSA-N. The full InChI is InChI=1S/C20H14ClN3O8S/c1-30-14-3-2-11(6-12(14)21)22-18(25)8-23-19(26)17(33-20(23)27)5-10-4-15-16(32-9-31-15)7-13(10)24(28)29/h2-7H,8-9H2,1H3,(H,22,25)/b17-5-.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 491.87 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126361344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).