2-[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole

C29H22BrCl2N3S — CID 98456821

IUPAC2-[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
SMILESClc1ccc(/C=C2\CCC[C@@H]3C2=NN(c2nc(-c4ccc(Br)cc4)cs2)[C@@H]3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H22BrCl2N3S/c30-22-10-6-19(7-11-22)26-17-36-29(33-26)35-28(20-8-14-24(32)15-9-20)25-3-1-2-21(27(25)34-35)16-18-4-12-23(31)13-5-18/h4-17,25,28H,1-3H2/b21-16+/t25-,28-/m1/s1
InChIKeyWZECXHXWLMTXEQ-LBAPLAMGSA-N
MW595.39 g/mol
LogP9.68
Rot. Bonds4

About 2-[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole

2-[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole (PubChem CID 98456821) has the molecular formula C29H22BrCl2N3S and a molecular weight of 595.39 g/mol. Its IUPAC name is 2-[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
PubChem CID98456821
Molecular FormulaC29H22BrCl2N3S
Molecular Weight595.39 g/mol
Exact Mass593.01
IUPAC Name2-[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
SMILESClc1ccc(/C=C2\CCC[C@@H]3C2=NN(c2nc(-c4ccc(Br)cc4)cs2)[C@@H]3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H22BrCl2N3S/c30-22-10-6-19(7-11-22)26-17-36-29(33-26)35-28(20-8-14-24(32)15-9-20)25-3-1-2-21(27(25)34-35)16-18-4-12-23(31)13-5-18/h4-17,25,28H,1-3H2/b21-16+/t25-,28-/m1/s1
InChIKeyWZECXHXWLMTXEQ-LBAPLAMGSA-N
XLogP9.68
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.39
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole?
The IUPAC name of 2-[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole (CID 98456821) is 2-[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole?
The canonical SMILES for 2-[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole is Clc1ccc(/C=C2\CCC[C@@H]3C2=NN(c2nc(-c4ccc(Br)cc4)cs2)[C@@H]3c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole?
The InChIKey is WZECXHXWLMTXEQ-LBAPLAMGSA-N. The full InChI is InChI=1S/C29H22BrCl2N3S/c30-22-10-6-19(7-11-22)26-17-36-29(33-26)35-28(20-8-14-24(32)15-9-20)25-3-1-2-21(27(25)34-35)16-18-4-12-23(31)13-5-18/h4-17,25,28H,1-3H2/b21-16+/t25-,28-/m1/s1.
What are the key properties of 2-[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole?
2-[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole has a molecular weight of 595.39 g/mol, XLogP of 9.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole is sourced from PubChem (CID 98456821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).