N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide

C18H16ClN3O5S — CID 72685438

IUPACN-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1cc(N2CCCS2(=O)=O)ccc1Cl
InChIInChI=1S/C18H16ClN3O5S/c19-16-7-6-14(21-9-2-10-28(21,26)27)12-17(16)20-18(23)8-5-13-3-1-4-15(11-13)22(24)25/h1,3-8,11-12H,2,9-10H2,(H,20,23)
InChIKeyBSSBCJGKRHRGJD-UHFFFAOYSA-N
MW421.86 g/mol
LogP3.44
Rot. Bonds5

About N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide

N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 72685438) has the molecular formula C18H16ClN3O5S and a molecular weight of 421.86 g/mol. Its IUPAC name is N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID72685438
Molecular FormulaC18H16ClN3O5S
Molecular Weight421.86 g/mol
Exact Mass421.05
IUPAC NameN-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1cc(N2CCCS2(=O)=O)ccc1Cl
InChIInChI=1S/C18H16ClN3O5S/c19-16-7-6-14(21-9-2-10-28(21,26)27)12-17(16)20-18(23)8-5-13-3-1-4-15(11-13)22(24)25/h1,3-8,11-12H,2,9-10H2,(H,20,23)
InChIKeyBSSBCJGKRHRGJD-UHFFFAOYSA-N
XLogP3.44
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-chloro-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292109
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3962327
N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide
CID 55510645
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 31255276
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103598612
N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 72685448
N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide
CID 3380816
(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 18082525
4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 2939970
(E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 52662791
2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide
CID 43955576

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 72685438) is N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1cc(N2CCCS2(=O)=O)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is BSSBCJGKRHRGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5S/c19-16-7-6-14(21-9-2-10-28(21,26)27)12-17(16)20-18(23)8-5-13-3-1-4-15(11-13)22(24)25/h1,3-8,11-12H,2,9-10H2,(H,20,23).
What are the key properties of N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 421.86 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 72685438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).