1-[2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone

C26H23Cl2N3OS — CID 75459468

IUPAC1-[2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(N2N=C3/C(=C\c4ccccc4Cl)CCCC3C2c2ccccc2Cl)nc1C
InChIInChI=1S/C26H23Cl2N3OS/c1-15-25(16(2)32)33-26(29-15)31-24(19-10-4-6-13-22(19)28)20-11-7-9-18(23(20)30-31)14-17-8-3-5-12-21(17)27/h3-6,8,10,12-14,20,24H,7,9,11H2,1-2H3/b18-14-
InChIKeyTVUDQEUXLLGPQC-JXAWBTAJSA-N
MW496.46 g/mol
LogP7.76
Rot. Bonds4

About 1-[2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 75459468) has the molecular formula C26H23Cl2N3OS and a molecular weight of 496.46 g/mol. Its IUPAC name is 1-[2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID75459468
Molecular FormulaC26H23Cl2N3OS
Molecular Weight496.46 g/mol
Exact Mass495.09
IUPAC Name1-[2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(N2N=C3/C(=C\c4ccccc4Cl)CCCC3C2c2ccccc2Cl)nc1C
InChIInChI=1S/C26H23Cl2N3OS/c1-15-25(16(2)32)33-26(29-15)31-24(19-10-4-6-13-22(19)28)20-11-7-9-18(23(20)30-31)14-17-8-3-5-12-21(17)27/h3-6,8,10,12-14,20,24H,7,9,11H2,1-2H3/b18-14-
InChIKeyTVUDQEUXLLGPQC-JXAWBTAJSA-N
XLogP7.76
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.46
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 75459468) is 1-[2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(N2N=C3/C(=C\c4ccccc4Cl)CCCC3C2c2ccccc2Cl)nc1C.
What is the InChIKey of 1-[2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is TVUDQEUXLLGPQC-JXAWBTAJSA-N. The full InChI is InChI=1S/C26H23Cl2N3OS/c1-15-25(16(2)32)33-26(29-15)31-24(19-10-4-6-13-22(19)28)20-11-7-9-18(23(20)30-31)14-17-8-3-5-12-21(17)27/h3-6,8,10,12-14,20,24H,7,9,11H2,1-2H3/b18-14-.
What are the key properties of 1-[2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 496.46 g/mol, XLogP of 7.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 75459468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).