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

C28H28F3N7S2 — CID 162677139

IUPACN-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-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(CN4CCN(C)CC4)cs3)ccc21
InChIInChI=1S/C28H28F3N7S2/c1-3-38-16-21(25(28(29,30)31)34-35-27-33-22-6-4-5-7-24(22)40-27)20-14-18(8-9-23(20)38)26-32-19(17-39-26)15-37-12-10-36(2)11-13-37/h4-9,14,16-17H,3,10-13,15H2,1-2H3,(H,33,35)/b34-25-
InChIKeyUAAPJSFTTVMIRN-NQUVTRGKSA-N
MW583.71 g/mol
LogP6.52
Rot. Bonds7

About N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine (PubChem CID 162677139) has the molecular formula C28H28F3N7S2 and a molecular weight of 583.71 g/mol. Its IUPAC name is N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine
PubChem CID162677139
Molecular FormulaC28H28F3N7S2
Molecular Weight583.71 g/mol
Exact Mass583.18
IUPAC NameN-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-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(CN4CCN(C)CC4)cs3)ccc21
InChIInChI=1S/C28H28F3N7S2/c1-3-38-16-21(25(28(29,30)31)34-35-27-33-22-6-4-5-7-24(22)40-27)20-14-18(8-9-23(20)38)26-32-19(17-39-26)15-37-12-10-36(2)11-13-37/h4-9,14,16-17H,3,10-13,15H2,1-2H3,(H,33,35)/b34-25-
InChIKeyUAAPJSFTTVMIRN-NQUVTRGKSA-N
XLogP6.52
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 56.52
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-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

CID 162664508
CID 162664508
CID 5458748
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CID 162664189
CID 162664189
CID 162677458
CID 162677458
CID 5999578
CID 5999578
CID 333096
CID 333096
CID 9679909
CID 9679909
CID 118733143
CID 118733143
CID 118733151
CID 118733151
CID 162643499
CID 162643499
CID 162661864
CID 162661864

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine (CID 162677139) is N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-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(CN4CCN(C)CC4)cs3)ccc21.
What is the InChIKey of N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine?
The InChIKey is UAAPJSFTTVMIRN-NQUVTRGKSA-N. The full InChI is InChI=1S/C28H28F3N7S2/c1-3-38-16-21(25(28(29,30)31)34-35-27-33-22-6-4-5-7-24(22)40-27)20-14-18(8-9-23(20)38)26-32-19(17-39-26)15-37-12-10-36(2)11-13-37/h4-9,14,16-17H,3,10-13,15H2,1-2H3,(H,33,35)/b34-25-.
What are the key properties of N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine has a molecular weight of 583.71 g/mol, XLogP of 6.52, 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-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162677139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).