2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-benzothiazole-5-carbonitrile

C29H26F3N7S2 — CID 175021443

IUPAC2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-benzothiazole-5-carbonitrile
SMILESCCn1cc(/C(=N/Nc2nc3cc(C#N)ccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCCCC4)cs3)ccc21
InChIInChI=1S/C29H26F3N7S2/c1-2-39-16-22(26(29(30,31)32)36-37-28-35-23-12-18(14-33)6-9-25(23)41-28)21-13-19(7-8-24(21)39)27-34-20(17-40-27)15-38-10-4-3-5-11-38/h6-9,12-13,16-17H,2-5,10-11,15H2,1H3,(H,35,37)/b36-26-
InChIKeyLMMUNGSTBAPVHL-QYVLQNAGSA-N
MW593.70 g/mol
LogP7.63
Rot. Bonds7

About 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-benzothiazole-5-carbonitrile

2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-benzothiazole-5-carbonitrile (PubChem CID 175021443) has the molecular formula C29H26F3N7S2 and a molecular weight of 593.70 g/mol. Its IUPAC name is 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-benzothiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-benzothiazole-5-carbonitrile
PubChem CID175021443
Molecular FormulaC29H26F3N7S2
Molecular Weight593.70 g/mol
Exact Mass593.16
IUPAC Name2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-benzothiazole-5-carbonitrile
SMILESCCn1cc(/C(=N/Nc2nc3cc(C#N)ccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCCCC4)cs3)ccc21
InChIInChI=1S/C29H26F3N7S2/c1-2-39-16-22(26(29(30,31)32)36-37-28-35-23-12-18(14-33)6-9-25(23)41-28)21-13-19(7-8-24(21)39)27-34-20(17-40-27)15-38-10-4-3-5-11-38/h6-9,12-13,16-17H,2-5,10-11,15H2,1H3,(H,35,37)/b36-26-
InChIKeyLMMUNGSTBAPVHL-QYVLQNAGSA-N
XLogP7.63
TPSA82.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-benzothiazole-5-carbonitrile?
The IUPAC name of 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-benzothiazole-5-carbonitrile (CID 175021443) is 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-benzothiazole-5-carbonitrile.
What is the SMILES notation for 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-benzothiazole-5-carbonitrile?
The canonical SMILES for 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-benzothiazole-5-carbonitrile is CCn1cc(/C(=N/Nc2nc3cc(C#N)ccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCCCC4)cs3)ccc21.
What is the InChIKey of 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-benzothiazole-5-carbonitrile?
The InChIKey is LMMUNGSTBAPVHL-QYVLQNAGSA-N. The full InChI is InChI=1S/C29H26F3N7S2/c1-2-39-16-22(26(29(30,31)32)36-37-28-35-23-12-18(14-33)6-9-25(23)41-28)21-13-19(7-8-24(21)39)27-34-20(17-40-27)15-38-10-4-3-5-11-38/h6-9,12-13,16-17H,2-5,10-11,15H2,1H3,(H,35,37)/b36-26-.
What are the key properties of 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-benzothiazole-5-carbonitrile?
2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-benzothiazole-5-carbonitrile has a molecular weight of 593.70 g/mol, XLogP of 7.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-benzothiazole-5-carbonitrile is sourced from PubChem (CID 175021443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).