2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole

C27H21Cl2N3OS — CID 139229418

IUPAC2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole
SMILESCOc1ccc2c(c1)CC[C@H]1C2=NN(c2nc(-c3ccc(Cl)cc3)cs2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H21Cl2N3OS/c1-33-21-11-13-22-18(14-21)6-12-23-25(22)31-32(26(23)17-4-9-20(29)10-5-17)27-30-24(15-34-27)16-2-7-19(28)8-3-16/h2-5,7-11,13-15,23,26H,6,12H2,1H3/t23-,26+/m0/s1
InChIKeyXLCDGWQZFABOPK-JYFHCDHNSA-N
MW506.46 g/mol
LogP7.65
Rot. Bonds4

About 2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole

2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole (PubChem CID 139229418) has the molecular formula C27H21Cl2N3OS and a molecular weight of 506.46 g/mol. Its IUPAC name is 2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole
PubChem CID139229418
Molecular FormulaC27H21Cl2N3OS
Molecular Weight506.46 g/mol
Exact Mass505.08
IUPAC Name2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole
SMILESCOc1ccc2c(c1)CC[C@H]1C2=NN(c2nc(-c3ccc(Cl)cc3)cs2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H21Cl2N3OS/c1-33-21-11-13-22-18(14-21)6-12-23-25(22)31-32(26(23)17-4-9-20(29)10-5-17)27-30-24(15-34-27)16-2-7-19(28)8-3-16/h2-5,7-11,13-15,23,26H,6,12H2,1H3/t23-,26+/m0/s1
InChIKeyXLCDGWQZFABOPK-JYFHCDHNSA-N
XLogP7.65
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole?
The IUPAC name of 2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole (CID 139229418) is 2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole?
The canonical SMILES for 2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole is COc1ccc2c(c1)CC[C@H]1C2=NN(c2nc(-c3ccc(Cl)cc3)cs2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole?
The InChIKey is XLCDGWQZFABOPK-JYFHCDHNSA-N. The full InChI is InChI=1S/C27H21Cl2N3OS/c1-33-21-11-13-22-18(14-21)6-12-23-25(22)31-32(26(23)17-4-9-20(29)10-5-17)27-30-24(15-34-27)16-2-7-19(28)8-3-16/h2-5,7-11,13-15,23,26H,6,12H2,1H3/t23-,26+/m0/s1.
What are the key properties of 2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole?
2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole has a molecular weight of 506.46 g/mol, XLogP of 7.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole is sourced from PubChem (CID 139229418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).