methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate

C33H35N3O4S2 — CID 171378247

IUPACmethyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3nc(/N=C4\NC(=O)/C(=C/c5ccccc5OC)S4)sc3C12
InChIInChI=1S/C33H35N3O4S2/c1-18(2)19-12-13-22-21(16-19)25-26(27-32(22,3)14-9-15-33(27,4)29(38)40-6)42-30(34-25)36-31-35-28(37)24(41-31)17-20-10-7-8-11-23(20)39-5/h7-8,10-13,16-18,27H,9,14-15H2,1-6H3,(H,34,35,36,37)/b24-17-/t27?,32-,33-/m1/s1
InChIKeyALKYLTRJIHMOJE-METPFJMYSA-N
MW601.79 g/mol
LogP7.55
Rot. Bonds5

About methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate

methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate (PubChem CID 171378247) has the molecular formula C33H35N3O4S2 and a molecular weight of 601.79 g/mol. Its IUPAC name is methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate.

Molecular Properties

Compound Namemethyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate
PubChem CID171378247
Molecular FormulaC33H35N3O4S2
Molecular Weight601.79 g/mol
Exact Mass601.21
IUPAC Namemethyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3nc(/N=C4\NC(=O)/C(=C/c5ccccc5OC)S4)sc3C12
InChIInChI=1S/C33H35N3O4S2/c1-18(2)19-12-13-22-21(16-19)25-26(27-32(22,3)14-9-15-33(27,4)29(38)40-6)42-30(34-25)36-31-35-28(37)24(41-31)17-20-10-7-8-11-23(20)39-5/h7-8,10-13,16-18,27H,9,14-15H2,1-6H3,(H,34,35,36,37)/b24-17-/t27?,32-,33-/m1/s1
InChIKeyALKYLTRJIHMOJE-METPFJMYSA-N
XLogP7.55
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate?
The IUPAC name of methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate (CID 171378247) is methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate.
What is the SMILES notation for methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate?
The canonical SMILES for methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3nc(/N=C4\NC(=O)/C(=C/c5ccccc5OC)S4)sc3C12.
What is the InChIKey of methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate?
The InChIKey is ALKYLTRJIHMOJE-METPFJMYSA-N. The full InChI is InChI=1S/C33H35N3O4S2/c1-18(2)19-12-13-22-21(16-19)25-26(27-32(22,3)14-9-15-33(27,4)29(38)40-6)42-30(34-25)36-31-35-28(37)24(41-31)17-20-10-7-8-11-23(20)39-5/h7-8,10-13,16-18,27H,9,14-15H2,1-6H3,(H,34,35,36,37)/b24-17-/t27?,32-,33-/m1/s1.
What are the key properties of methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate?
methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate has a molecular weight of 601.79 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate is sourced from PubChem (CID 171378247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).