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

C27H25F3N6OS2 — CID 162664189

IUPACN-[(Z)-[1-[1-ethyl-5-[4-(morpholin-4-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(CN4CCOCC4)cs3)ccc21
InChIInChI=1S/C27H25F3N6OS2/c1-2-36-15-20(24(27(28,29)30)33-34-26-32-21-5-3-4-6-23(21)39-26)19-13-17(7-8-22(19)36)25-31-18(16-38-25)14-35-9-11-37-12-10-35/h3-8,13,15-16H,2,9-12,14H2,1H3,(H,32,34)/b33-24-
InChIKeyLFJVYRGVJWCQKX-GIBOGKFOSA-N
MW570.67 g/mol
LogP6.61
Rot. Bonds7

About N-[(Z)-[1-[1-ethyl-5-[4-(morpholin-4-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-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine (PubChem CID 162664189) has the molecular formula C27H25F3N6OS2 and a molecular weight of 570.67 g/mol. Its IUPAC name is N-[(Z)-[1-[1-ethyl-5-[4-(morpholin-4-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-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine
PubChem CID162664189
Molecular FormulaC27H25F3N6OS2
Molecular Weight570.67 g/mol
Exact Mass570.15
IUPAC NameN-[(Z)-[1-[1-ethyl-5-[4-(morpholin-4-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(CN4CCOCC4)cs3)ccc21
InChIInChI=1S/C27H25F3N6OS2/c1-2-36-15-20(24(27(28,29)30)33-34-26-32-21-5-3-4-6-23(21)39-26)19-13-17(7-8-22(19)36)25-31-18(16-38-25)14-35-9-11-37-12-10-35/h3-8,13,15-16H,2,9-12,14H2,1H3,(H,32,34)/b33-24-
InChIKeyLFJVYRGVJWCQKX-GIBOGKFOSA-N
XLogP6.61
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 56.61
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'}

Analyze N-[(Z)-[1-[1-ethyl-5-[4-(morpholin-4-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-(morpholin-4-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-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine (CID 162664189) is N-[(Z)-[1-[1-ethyl-5-[4-(morpholin-4-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-(morpholin-4-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-(morpholin-4-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(CN4CCOCC4)cs3)ccc21.
What is the InChIKey of N-[(Z)-[1-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine?
The InChIKey is LFJVYRGVJWCQKX-GIBOGKFOSA-N. The full InChI is InChI=1S/C27H25F3N6OS2/c1-2-36-15-20(24(27(28,29)30)33-34-26-32-21-5-3-4-6-23(21)39-26)19-13-17(7-8-22(19)36)25-31-18(16-38-25)14-35-9-11-37-12-10-35/h3-8,13,15-16H,2,9-12,14H2,1H3,(H,32,34)/b33-24-.
What are the key properties of N-[(Z)-[1-[1-ethyl-5-[4-(morpholin-4-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-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine has a molecular weight of 570.67 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162664189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).