2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C22H19ClN4O5S2 — CID 73462797

IUPAC2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCc1ccc(C(=O)NN2C(=O)C(=Cc3cc([N+](=O)[O-])ccc3N3CCOCC3)SC2=S)c(Cl)c1
InChIInChI=1S/C22H19ClN4O5S2/c1-13-2-4-16(17(23)10-13)20(28)24-26-21(29)19(34-22(26)33)12-14-11-15(27(30)31)3-5-18(14)25-6-8-32-9-7-25/h2-5,10-12H,6-9H2,1H3,(H,24,28)
InChIKeyHNMVRBDEZGFKON-UHFFFAOYSA-N
MW519.00 g/mol
LogP3.94
Rot. Bonds5

About 2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 73462797) has the molecular formula C22H19ClN4O5S2 and a molecular weight of 519.00 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID73462797
Molecular FormulaC22H19ClN4O5S2
Molecular Weight519.00 g/mol
Exact Mass518.05
IUPAC Name2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCc1ccc(C(=O)NN2C(=O)C(=Cc3cc([N+](=O)[O-])ccc3N3CCOCC3)SC2=S)c(Cl)c1
InChIInChI=1S/C22H19ClN4O5S2/c1-13-2-4-16(17(23)10-13)20(28)24-26-21(29)19(34-22(26)33)12-14-11-15(27(30)31)3-5-18(14)25-6-8-32-9-7-25/h2-5,10-12H,6-9H2,1H3,(H,24,28)
InChIKeyHNMVRBDEZGFKON-UHFFFAOYSA-N
XLogP3.94
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.00
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 73462797) is 2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cc1ccc(C(=O)NN2C(=O)C(=Cc3cc([N+](=O)[O-])ccc3N3CCOCC3)SC2=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is HNMVRBDEZGFKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5S2/c1-13-2-4-16(17(23)10-13)20(28)24-26-21(29)19(34-22(26)33)12-14-11-15(27(30)31)3-5-18(14)25-6-8-32-9-7-25/h2-5,10-12H,6-9H2,1H3,(H,24,28).
What are the key properties of 2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 519.00 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 73462797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).