(5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one

C29H29N3O2S — CID 135428028

IUPAC(5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\[C@@H]2C[C@H]2c2ccccc2)S/C1=C\c1ccc2nccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C29H29N3O2S/c33-28-27(35-29(32-28)31-25-17-22(25)21-9-5-2-6-10-21)16-20-11-12-24-23(15-20)26(13-14-30-24)34-18-19-7-3-1-4-8-19/h2,5-6,9-16,19,22,25H,1,3-4,7-8,17-18H2,(H,31,32,33)/b27-16-/t22-,25+/m0/s1
InChIKeyFNBRNODAIKGSKL-AZNYYERGSA-N
MW483.64 g/mol
LogP6.31
Rot. Bonds6

About (5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one

(5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one (PubChem CID 135428028) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is (5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one
PubChem CID135428028
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC Name(5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\[C@@H]2C[C@H]2c2ccccc2)S/C1=C\c1ccc2nccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C29H29N3O2S/c33-28-27(35-29(32-28)31-25-17-22(25)21-9-5-2-6-10-21)16-20-11-12-24-23(15-20)26(13-14-30-24)34-18-19-7-3-1-4-8-19/h2,5-6,9-16,19,22,25H,1,3-4,7-8,17-18H2,(H,31,32,33)/b27-16-/t22-,25+/m0/s1
InChIKeyFNBRNODAIKGSKL-AZNYYERGSA-N
XLogP6.31
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one (CID 135428028) is (5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one is O=C1N/C(=N\[C@@H]2C[C@H]2c2ccccc2)S/C1=C\c1ccc2nccc(OCC3CCCCC3)c2c1.
What is the InChIKey of (5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one?
The InChIKey is FNBRNODAIKGSKL-AZNYYERGSA-N. The full InChI is InChI=1S/C29H29N3O2S/c33-28-27(35-29(32-28)31-25-17-22(25)21-9-5-2-6-10-21)16-20-11-12-24-23(15-20)26(13-14-30-24)34-18-19-7-3-1-4-8-19/h2,5-6,9-16,19,22,25H,1,3-4,7-8,17-18H2,(H,31,32,33)/b27-16-/t22-,25+/m0/s1.
What are the key properties of (5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one?
(5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one has a molecular weight of 483.64 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135428028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).