N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide

C19H18N4O6S — CID 55510645

IUPACN'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide
SMILESO=C(C=Cc1ccc(N2CCCS2(=O)=O)cc1)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O6S/c24-18(20-21-19(25)15-3-1-4-17(13-15)23(26)27)10-7-14-5-8-16(9-6-14)22-11-2-12-30(22,28)29/h1,3-10,13H,2,11-12H2,(H,20,24)(H,21,25)
InChIKeyVPUZKEVGSMZSRV-UHFFFAOYSA-N
MW430.44 g/mol
LogP1.61
Rot. Bonds5

About N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide

N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide (PubChem CID 55510645) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide
PubChem CID55510645
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC NameN'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide
SMILESO=C(C=Cc1ccc(N2CCCS2(=O)=O)cc1)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O6S/c24-18(20-21-19(25)15-3-1-4-17(13-15)23(26)27)10-7-14-5-8-16(9-6-14)22-11-2-12-30(22,28)29/h1,3-10,13H,2,11-12H2,(H,20,24)(H,21,25)
InChIKeyVPUZKEVGSMZSRV-UHFFFAOYSA-N
XLogP1.61
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377
3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide
CID 9333456
N'-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 9033820
3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
CID 55510509
N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 72685438
N'-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]pyridine-2-carbohydrazide
CID 35076236
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 8713168
3-nitro-N'-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 8867207
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 31255276
3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide
CID 55705899
N'-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 26534157
N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 6133004

Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide (CID 55510645) is N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide is O=C(C=Cc1ccc(N2CCCS2(=O)=O)cc1)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide?
The InChIKey is VPUZKEVGSMZSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S/c24-18(20-21-19(25)15-3-1-4-17(13-15)23(26)27)10-7-14-5-8-16(9-6-14)22-11-2-12-30(22,28)29/h1,3-10,13H,2,11-12H2,(H,20,24)(H,21,25).
What are the key properties of N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide?
N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide has a molecular weight of 430.44 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 55510645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).