methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(4-chlorophenyl)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

C32H32ClN3O3S2 — CID 171378235

IUPACmethyl (7bS,11R)-2-[(E)-[(5Z)-5-[(4-chlorophenyl)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/c5ccc(Cl)cc5)S4)sc3C12
InChIInChI=1S/C32H32ClN3O3S2/c1-17(2)19-9-12-22-21(16-19)24-25(26-31(22,3)13-6-14-32(26,4)28(38)39-5)41-29(34-24)36-30-35-27(37)23(40-30)15-18-7-10-20(33)11-8-18/h7-12,15-17,26H,6,13-14H2,1-5H3,(H,34,35,36,37)/b23-15-/t26?,31-,32-/m1/s1
InChIKeyMDCHLJIWDWQPFR-LNMNVEPISA-N
MW606.21 g/mol
LogP8.20
Rot. Bonds4

About methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(4-chlorophenyl)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-[(4-chlorophenyl)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 171378235) has the molecular formula C32H32ClN3O3S2 and a molecular weight of 606.21 g/mol. Its IUPAC name is methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(4-chlorophenyl)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-[(4-chlorophenyl)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 CID171378235
Molecular FormulaC32H32ClN3O3S2
Molecular Weight606.21 g/mol
Exact Mass605.16
IUPAC Namemethyl (7bS,11R)-2-[(E)-[(5Z)-5-[(4-chlorophenyl)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/c5ccc(Cl)cc5)S4)sc3C12
InChIInChI=1S/C32H32ClN3O3S2/c1-17(2)19-9-12-22-21(16-19)24-25(26-31(22,3)13-6-14-32(26,4)28(38)39-5)41-29(34-24)36-30-35-27(37)23(40-30)15-18-7-10-20(33)11-8-18/h7-12,15-17,26H,6,13-14H2,1-5H3,(H,34,35,36,37)/b23-15-/t26?,31-,32-/m1/s1
InChIKeyMDCHLJIWDWQPFR-LNMNVEPISA-N
XLogP8.20
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.21
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-chlorophenyl)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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Related Compounds

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
methyl (1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 6710737
methyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate
CID 46945691
methyl 4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135404434
(5E)-5-[(4-chlorophenyl)methylidene]-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one
CID 135675703
(5E)-2-(3-chlorophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137062898
(5Z)-2-(4-chlorophenyl)imino-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137074156
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135438859
methyl 4-[(Z)-[2-[4-chloro-2-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135844592
(5E)-2-(4-chlorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782250
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137173634
(6E)-3-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[(4-methoxyphenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 177407876

Frequently Asked Questions

What is the IUPAC name of methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(4-chlorophenyl)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-[(4-chlorophenyl)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 171378235) is methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(4-chlorophenyl)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-[(4-chlorophenyl)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-[(4-chlorophenyl)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/c5ccc(Cl)cc5)S4)sc3C12.
What is the InChIKey of methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(4-chlorophenyl)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 MDCHLJIWDWQPFR-LNMNVEPISA-N. The full InChI is InChI=1S/C32H32ClN3O3S2/c1-17(2)19-9-12-22-21(16-19)24-25(26-31(22,3)13-6-14-32(26,4)28(38)39-5)41-29(34-24)36-30-35-27(37)23(40-30)15-18-7-10-20(33)11-8-18/h7-12,15-17,26H,6,13-14H2,1-5H3,(H,34,35,36,37)/b23-15-/t26?,31-,32-/m1/s1.
What are the key properties of methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(4-chlorophenyl)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-[(4-chlorophenyl)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 606.21 g/mol, XLogP of 8.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(4-chlorophenyl)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 171378235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).