N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide

C21H15N3O5S2 — CID 30846612

IUPACN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C21H15N3O5S2/c25-19(17-12-14-11-15(24(28)29)6-7-16(14)30-17)22-8-9-23-20(26)18(31-21(23)27)10-13-4-2-1-3-5-13/h1-7,10-12H,8-9H2,(H,22,25)/b18-10-
InChIKeyQTDYVBMTCRBPRM-ZDLGFXPLSA-N
MW453.50 g/mol
LogP4.28
Rot. Bonds6

About N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 30846612) has the molecular formula C21H15N3O5S2 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID30846612
Molecular FormulaC21H15N3O5S2
Molecular Weight453.50 g/mol
Exact Mass453.05
IUPAC NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C21H15N3O5S2/c25-19(17-12-14-11-15(24(28)29)6-7-16(14)30-17)22-8-9-23-20(26)18(31-21(23)27)10-13-4-2-1-3-5-13/h1-7,10-12H,8-9H2,(H,22,25)/b18-10-
InChIKeyQTDYVBMTCRBPRM-ZDLGFXPLSA-N
XLogP4.28
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide
CID 27614804
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide
CID 24680505
(Z)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2570687
(E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 26184440
2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 2514092
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
(5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 18847894
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-bromobenzamide
CID 5125609
N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide
CID 46586320
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3381218
3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide
CID 2649233
5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 119446251

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide (CID 30846612) is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide is O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is QTDYVBMTCRBPRM-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H15N3O5S2/c25-19(17-12-14-11-15(24(28)29)6-7-16(14)30-17)22-8-9-23-20(26)18(31-21(23)27)10-13-4-2-1-3-5-13/h1-7,10-12H,8-9H2,(H,22,25)/b18-10-.
What are the key properties of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide?
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 30846612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).