(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

C32H35N3O3S — CID 177407876

IUPAC(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
SMILESCOc1ccc(/C=c2/sc3nnc(C(=O)[C@]4(C)CCC[C@]5(C)c6ccc(C(C)C)cc6CC[C@@H]45)n3c2=O)cc1
InChIInChI=1S/C32H35N3O3S/c1-19(2)21-9-13-24-22(18-21)10-14-26-31(24,3)15-6-16-32(26,4)27(36)28-33-34-30-35(28)29(37)25(39-30)17-20-7-11-23(38-5)12-8-20/h7-9,11-13,17-19,26H,6,10,14-16H2,1-5H3/b25-17+/t26-,31-,32-/m1/s1
InChIKeyDGHSLUCUTYWGNL-JPOIWYLESA-N
MW541.72 g/mol
LogP5.72
Rot. Bonds5

About (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

(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 (PubChem CID 177407876) has the molecular formula C32H35N3O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177407876
Molecular FormulaC32H35N3O3S
Molecular Weight541.72 g/mol
Exact Mass541.24
IUPAC Name(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
SMILESCOc1ccc(/C=c2/sc3nnc(C(=O)[C@]4(C)CCC[C@]5(C)c6ccc(C(C)C)cc6CC[C@@H]45)n3c2=O)cc1
InChIInChI=1S/C32H35N3O3S/c1-19(2)21-9-13-24-22(18-21)10-14-26-31(24,3)15-6-16-32(26,4)27(36)28-33-34-30-35(28)29(37)25(39-30)17-20-7-11-23(38-5)12-8-20/h7-9,11-13,17-19,26H,6,10,14-16H2,1-5H3/b25-17+/t26-,31-,32-/m1/s1
InChIKeyDGHSLUCUTYWGNL-JPOIWYLESA-N
XLogP5.72
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(/C=c2/sc3nnc(C(=O)[C@]4(C)CCC[C@]5(C)c6ccc(C(C)C)cc6CC[C@@H]45)n3c2=O)cc1.
What is the InChIKey of (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?
The InChIKey is DGHSLUCUTYWGNL-JPOIWYLESA-N. The full InChI is InChI=1S/C32H35N3O3S/c1-19(2)21-9-13-24-22(18-21)10-14-26-31(24,3)15-6-16-32(26,4)27(36)28-33-34-30-35(28)29(37)25(39-30)17-20-7-11-23(38-5)12-8-20/h7-9,11-13,17-19,26H,6,10,14-16H2,1-5H3/b25-17+/t26-,31-,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 541.72 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177407876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).