N-[(Z)-[(5Z)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-oxochromene-3-carboxamide

C27H18FN3O5S — CID 155530029

IUPACN-[(Z)-[(5Z)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-oxochromene-3-carboxamide
SMILESCOc1ccccc1N1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N\NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C27H18FN3O5S/c1-35-22-9-5-3-7-20(22)31-25(33)23(14-16-10-12-18(28)13-11-16)37-27(31)30-29-24(32)19-15-17-6-2-4-8-21(17)36-26(19)34/h2-15H,1H3,(H,29,32)/b23-14-,30-27-
InChIKeyPJYJNEZKIXYQCC-XRRXZQNGSA-N
MW515.52 g/mol
LogP4.76
Rot. Bonds5

About N-[(Z)-[(5Z)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-oxochromene-3-carboxamide

N-[(Z)-[(5Z)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-oxochromene-3-carboxamide (PubChem CID 155530029) has the molecular formula C27H18FN3O5S and a molecular weight of 515.52 g/mol. Its IUPAC name is N-[(Z)-[(5Z)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(5Z)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-oxochromene-3-carboxamide
PubChem CID155530029
Molecular FormulaC27H18FN3O5S
Molecular Weight515.52 g/mol
Exact Mass515.10
IUPAC NameN-[(Z)-[(5Z)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-oxochromene-3-carboxamide
SMILESCOc1ccccc1N1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N\NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C27H18FN3O5S/c1-35-22-9-5-3-7-20(22)31-25(33)23(14-16-10-12-18(28)13-11-16)37-27(31)30-29-24(32)19-15-17-6-2-4-8-21(17)36-26(19)34/h2-15H,1H3,(H,29,32)/b23-14-,30-27-
InChIKeyPJYJNEZKIXYQCC-XRRXZQNGSA-N
XLogP4.76
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 N-[(Z)-[(5Z)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(Z)-[(5Z)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-oxochromene-3-carboxamide (CID 155530029) is N-[(Z)-[(5Z)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(Z)-[(5Z)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(Z)-[(5Z)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-oxochromene-3-carboxamide is COc1ccccc1N1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N\NC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[(Z)-[(5Z)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-oxochromene-3-carboxamide?
The InChIKey is PJYJNEZKIXYQCC-XRRXZQNGSA-N. The full InChI is InChI=1S/C27H18FN3O5S/c1-35-22-9-5-3-7-20(22)31-25(33)23(14-16-10-12-18(28)13-11-16)37-27(31)30-29-24(32)19-15-17-6-2-4-8-21(17)36-26(19)34/h2-15H,1H3,(H,29,32)/b23-14-,30-27-.
What are the key properties of N-[(Z)-[(5Z)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-oxochromene-3-carboxamide?
N-[(Z)-[(5Z)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-oxochromene-3-carboxamide has a molecular weight of 515.52 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(5Z)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 155530029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).