N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitroimidazol-1-yl)propanamide

C19H19N5O5S — CID 35192315

IUPACN-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitroimidazol-1-yl)propanamide
SMILESCc1ccc(/C=C2\SC(=O)N(CCNC(=O)CCn3cnc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C19H19N5O5S/c1-13-2-4-14(5-3-13)10-15-18(26)23(19(27)30-15)9-7-20-17(25)6-8-22-11-16(21-12-22)24(28)29/h2-5,10-12H,6-9H2,1H3,(H,20,25)/b15-10-
InChIKeyMWTVXKYTDCIZGS-GDNBJRDFSA-N
MW429.46 g/mol
LogP2.34
Rot. Bonds8

About N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitroimidazol-1-yl)propanamide

N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitroimidazol-1-yl)propanamide (PubChem CID 35192315) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitroimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitroimidazol-1-yl)propanamide
PubChem CID35192315
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC NameN-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitroimidazol-1-yl)propanamide
SMILESCc1ccc(/C=C2\SC(=O)N(CCNC(=O)CCn3cnc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C19H19N5O5S/c1-13-2-4-14(5-3-13)10-15-18(26)23(19(27)30-15)9-7-20-17(25)6-8-22-11-16(21-12-22)24(28)29/h2-5,10-12H,6-9H2,1H3,(H,20,25)/b15-10-
InChIKeyMWTVXKYTDCIZGS-GDNBJRDFSA-N
XLogP2.34
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46543614
3,3-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 8923495
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
CID 4694380
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 3949583
4-(3-methylphenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 3881469
2-(4-ethoxyphenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4029552
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbutanamide
CID 43008133
(3S)-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbutanamide
CID 7921247
5-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide
CID 7921255
2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 2514092
2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4812554
benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate
CID 55883185

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitroimidazol-1-yl)propanamide?
The IUPAC name of N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitroimidazol-1-yl)propanamide (CID 35192315) is N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitroimidazol-1-yl)propanamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitroimidazol-1-yl)propanamide?
The canonical SMILES for N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitroimidazol-1-yl)propanamide is Cc1ccc(/C=C2\SC(=O)N(CCNC(=O)CCn3cnc([N+](=O)[O-])c3)C2=O)cc1.
What is the InChIKey of N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitroimidazol-1-yl)propanamide?
The InChIKey is MWTVXKYTDCIZGS-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H19N5O5S/c1-13-2-4-14(5-3-13)10-15-18(26)23(19(27)30-15)9-7-20-17(25)6-8-22-11-16(21-12-22)24(28)29/h2-5,10-12H,6-9H2,1H3,(H,20,25)/b15-10-.
What are the key properties of N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitroimidazol-1-yl)propanamide?
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitroimidazol-1-yl)propanamide has a molecular weight of 429.46 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitroimidazol-1-yl)propanamide is sourced from PubChem (CID 35192315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).