N-[(Z)-[1-[1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine

C27H25F3N6S2 — CID 162661864

IUPACN-[(Z)-[1-[1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine
SMILESCCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCCC4)cs3)ccc21
InChIInChI=1S/C27H25F3N6S2/c1-2-36-15-20(24(27(28,29)30)33-34-26-32-21-7-3-4-8-23(21)38-26)19-13-17(9-10-22(19)36)25-31-18(16-37-25)14-35-11-5-6-12-35/h3-4,7-10,13,15-16H,2,5-6,11-12,14H2,1H3,(H,32,34)/b33-24-
InChIKeySLLJGGCSHDXKPT-GIBOGKFOSA-N
MW554.67 g/mol
LogP7.37
Rot. Bonds7

About N-[(Z)-[1-[1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine

N-[(Z)-[1-[1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine (PubChem CID 162661864) has the molecular formula C27H25F3N6S2 and a molecular weight of 554.67 g/mol. Its IUPAC name is N-[(Z)-[1-[1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-[1-[1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine
PubChem CID162661864
Molecular FormulaC27H25F3N6S2
Molecular Weight554.67 g/mol
Exact Mass554.15
IUPAC NameN-[(Z)-[1-[1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine
SMILESCCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCCC4)cs3)ccc21
InChIInChI=1S/C27H25F3N6S2/c1-2-36-15-20(24(27(28,29)30)33-34-26-32-21-7-3-4-8-23(21)38-26)19-13-17(9-10-22(19)36)25-31-18(16-37-25)14-35-11-5-6-12-35/h3-4,7-10,13,15-16H,2,5-6,11-12,14H2,1H3,(H,32,34)/b33-24-
InChIKeySLLJGGCSHDXKPT-GIBOGKFOSA-N
XLogP7.37
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(Z)-[1-[1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(Z)-[1-[1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine (CID 162661864) is N-[(Z)-[1-[1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(Z)-[1-[1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(Z)-[1-[1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine is CCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCCC4)cs3)ccc21.
What is the InChIKey of N-[(Z)-[1-[1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine?
The InChIKey is SLLJGGCSHDXKPT-GIBOGKFOSA-N. The full InChI is InChI=1S/C27H25F3N6S2/c1-2-36-15-20(24(27(28,29)30)33-34-26-32-21-7-3-4-8-23(21)38-26)19-13-17(9-10-22(19)36)25-31-18(16-37-25)14-35-11-5-6-12-35/h3-4,7-10,13,15-16H,2,5-6,11-12,14H2,1H3,(H,32,34)/b33-24-.
What are the key properties of N-[(Z)-[1-[1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine?
N-[(Z)-[1-[1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine has a molecular weight of 554.67 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-[1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162661864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).