(2S,9'R)-6'-methoxy-9',11',11'-trimethyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione

C31H29N3O3S2 — CID 124542471

IUPAC(2S,9'R)-6'-methoxy-9',11',11'-trimethyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione
SMILESCOc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc(-c4nc5ccc(C)cc5s4)cc1)C(=O)N3C(C)(C)C[C@H]2C
InChIInChI=1S/C31H29N3O3S2/c1-17-6-11-24-25(12-17)39-28(32-24)19-7-9-20(10-8-19)33-26(35)16-38-31(33)23-14-21(37-5)13-22-18(2)15-30(3,4)34(27(22)23)29(31)36/h6-14,18H,15-16H2,1-5H3/t18-,31+/m1/s1
InChIKeyKXXAZAGGCWDMLV-OKXSDPAFSA-N
MW555.73 g/mol
LogP6.85
Rot. Bonds3

About (2S,9'R)-6'-methoxy-9',11',11'-trimethyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione

(2S,9'R)-6'-methoxy-9',11',11'-trimethyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione (PubChem CID 124542471) has the molecular formula C31H29N3O3S2 and a molecular weight of 555.73 g/mol. Its IUPAC name is (2S,9'R)-6'-methoxy-9',11',11'-trimethyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione.

Molecular Properties

Compound Name(2S,9'R)-6'-methoxy-9',11',11'-trimethyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione
PubChem CID124542471
Molecular FormulaC31H29N3O3S2
Molecular Weight555.73 g/mol
Exact Mass555.17
IUPAC Name(2S,9'R)-6'-methoxy-9',11',11'-trimethyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione
SMILESCOc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc(-c4nc5ccc(C)cc5s4)cc1)C(=O)N3C(C)(C)C[C@H]2C
InChIInChI=1S/C31H29N3O3S2/c1-17-6-11-24-25(12-17)39-28(32-24)19-7-9-20(10-8-19)33-26(35)16-38-31(33)23-14-21(37-5)13-22-18(2)15-30(3,4)34(27(22)23)29(31)36/h6-14,18H,15-16H2,1-5H3/t18-,31+/m1/s1
InChIKeyKXXAZAGGCWDMLV-OKXSDPAFSA-N
XLogP6.85
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.73
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,9'R)-6'-methoxy-9',11',11'-trimethyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,9'R)-6'-methoxy-9',11',11'-trimethyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione?
The IUPAC name of (2S,9'R)-6'-methoxy-9',11',11'-trimethyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione (CID 124542471) is (2S,9'R)-6'-methoxy-9',11',11'-trimethyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione.
What is the SMILES notation for (2S,9'R)-6'-methoxy-9',11',11'-trimethyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione?
The canonical SMILES for (2S,9'R)-6'-methoxy-9',11',11'-trimethyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione is COc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc(-c4nc5ccc(C)cc5s4)cc1)C(=O)N3C(C)(C)C[C@H]2C.
What is the InChIKey of (2S,9'R)-6'-methoxy-9',11',11'-trimethyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione?
The InChIKey is KXXAZAGGCWDMLV-OKXSDPAFSA-N. The full InChI is InChI=1S/C31H29N3O3S2/c1-17-6-11-24-25(12-17)39-28(32-24)19-7-9-20(10-8-19)33-26(35)16-38-31(33)23-14-21(37-5)13-22-18(2)15-30(3,4)34(27(22)23)29(31)36/h6-14,18H,15-16H2,1-5H3/t18-,31+/m1/s1.
What are the key properties of (2S,9'R)-6'-methoxy-9',11',11'-trimethyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione?
(2S,9'R)-6'-methoxy-9',11',11'-trimethyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione has a molecular weight of 555.73 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9'R)-6'-methoxy-9',11',11'-trimethyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione is sourced from PubChem (CID 124542471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).