(E)-3-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-1,3-benzothiazol-2-imine

C22H21N5OS2 — CID 6902132

IUPAC(E)-3-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-1,3-benzothiazol-2-imine
SMILESCn1/c(=N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)sc2ccccc21
InChIInChI=1S/C22H21N5OS2/c1-26-17-9-5-6-10-18(17)29-22(26)25-23-15-19-20(16-7-3-2-4-8-16)24-21(30-19)27-11-13-28-14-12-27/h2-10,15H,11-14H2,1H3/b23-15+,25-22-
InChIKeyNXPGCTFLUHULKJ-SMKLJPHJSA-N
MW435.58 g/mol
LogP4.13
Rot. Bonds4

About (E)-3-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-1,3-benzothiazol-2-imine

(E)-3-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-1,3-benzothiazol-2-imine (PubChem CID 6902132) has the molecular formula C22H21N5OS2 and a molecular weight of 435.58 g/mol. Its IUPAC name is (E)-3-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name(E)-3-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-1,3-benzothiazol-2-imine
PubChem CID6902132
Molecular FormulaC22H21N5OS2
Molecular Weight435.58 g/mol
Exact Mass435.12
IUPAC Name(E)-3-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-1,3-benzothiazol-2-imine
SMILESCn1/c(=N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)sc2ccccc21
InChIInChI=1S/C22H21N5OS2/c1-26-17-9-5-6-10-18(17)29-22(26)25-23-15-19-20(16-7-3-2-4-8-16)24-21(30-19)27-11-13-28-14-12-27/h2-10,15H,11-14H2,1H3/b23-15+,25-22-
InChIKeyNXPGCTFLUHULKJ-SMKLJPHJSA-N
XLogP4.13
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 54.13
H-Bond Donors ≤ 50
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'}

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Related Compounds

4-(4,5-Diphenyl-1,3-thiazol-2-yl)morpholine
CID 9509183
4-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)morpholine
CID 55355450
4-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)morpholine
CID 71902847
4-[2-[3,5-Bis(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethyl]morpholine
CID 666519
1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]methanimine
CID 2408039
N-(4-morpholin-4-ylphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-amine
CID 171342956
4-[4-[4-(2-Fluorophenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]morpholine
CID 2741194
4-[6-(4-Phenyltriazol-1-yl)-1,3-benzothiazol-2-yl]morpholine
CID 70690896
4-(4-Ethyl-1,3-benzothiazol-2-yl)morpholine
CID 101487131
(E)-1-(4-methylphenyl)-N-[4-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-yl]methanimine
CID 73345963
(Z)-1-(4-morpholin-4-ylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)ethanimine
CID 73345964
4-(6-Methyl-1,3-benzothiazol-2-yl)morpholine
CID 101487127

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-1,3-benzothiazol-2-imine?
The IUPAC name of (E)-3-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-1,3-benzothiazol-2-imine (CID 6902132) is (E)-3-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-1,3-benzothiazol-2-imine.
What is the SMILES notation for (E)-3-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-1,3-benzothiazol-2-imine?
The canonical SMILES for (E)-3-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-1,3-benzothiazol-2-imine is Cn1/c(=N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)sc2ccccc21.
What is the InChIKey of (E)-3-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-1,3-benzothiazol-2-imine?
The InChIKey is NXPGCTFLUHULKJ-SMKLJPHJSA-N. The full InChI is InChI=1S/C22H21N5OS2/c1-26-17-9-5-6-10-18(17)29-22(26)25-23-15-19-20(16-7-3-2-4-8-16)24-21(30-19)27-11-13-28-14-12-27/h2-10,15H,11-14H2,1H3/b23-15+,25-22-.
What are the key properties of (E)-3-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-1,3-benzothiazol-2-imine?
(E)-3-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-1,3-benzothiazol-2-imine has a molecular weight of 435.58 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-1,3-benzothiazol-2-imine is sourced from PubChem (CID 6902132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).