2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

C27H26Cl2N4OS — CID 75408889

IUPAC2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2N=C3/C(=C\c4ccccc4Cl)CCCC3C2c2ccccc2Cl)sc1C(=O)N(C)C
InChIInChI=1S/C27H26Cl2N4OS/c1-16-25(26(34)32(2)3)35-27(30-16)33-24(19-11-5-7-14-22(19)29)20-12-8-10-18(23(20)31-33)15-17-9-4-6-13-21(17)28/h4-7,9,11,13-15,20,24H,8,10,12H2,1-3H3/b18-15-
InChIKeyWMSHLNTWQNLTDV-SDXDJHTJSA-N
MW525.51 g/mol
LogP7.26
Rot. Bonds4

About 2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (PubChem CID 75408889) has the molecular formula C27H26Cl2N4OS and a molecular weight of 525.51 g/mol. Its IUPAC name is 2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
PubChem CID75408889
Molecular FormulaC27H26Cl2N4OS
Molecular Weight525.51 g/mol
Exact Mass524.12
IUPAC Name2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2N=C3/C(=C\c4ccccc4Cl)CCCC3C2c2ccccc2Cl)sc1C(=O)N(C)C
InChIInChI=1S/C27H26Cl2N4OS/c1-16-25(26(34)32(2)3)35-27(30-16)33-24(19-11-5-7-14-22(19)29)20-12-8-10-18(23(20)31-33)15-17-9-4-6-13-21(17)28/h4-7,9,11,13-15,20,24H,8,10,12H2,1-3H3/b18-15-
InChIKeyWMSHLNTWQNLTDV-SDXDJHTJSA-N
XLogP7.26
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (CID 75408889) is 2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is Cc1nc(N2N=C3/C(=C\c4ccccc4Cl)CCCC3C2c2ccccc2Cl)sc1C(=O)N(C)C.
What is the InChIKey of 2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is WMSHLNTWQNLTDV-SDXDJHTJSA-N. The full InChI is InChI=1S/C27H26Cl2N4OS/c1-16-25(26(34)32(2)3)35-27(30-16)33-24(19-11-5-7-14-22(19)29)20-12-8-10-18(23(20)31-33)15-17-9-4-6-13-21(17)28/h4-7,9,11,13-15,20,24H,8,10,12H2,1-3H3/b18-15-.
What are the key properties of 2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 525.51 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 75408889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).