N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(2-morpholin-4-ylethyl)acetamide

C34H31F3N6O3S2 — CID 20626659

IUPACN-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(N(CCN4CCOCC4)C(=O)C(F)(F)F)ccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C34H31F3N6O3S2/c1-22-8-9-24(20-38)18-26(22)39-33-43(21-23-6-4-3-5-7-23)30(44)29(48-33)31-40(2)27-11-10-25(19-28(27)47-31)42(32(45)34(35,36)37)13-12-41-14-16-46-17-15-41/h3-11,18-19H,12-17,21H2,1-2H3/b31-29-,39-33-
InChIKeyMYDMXWXSXBBPJN-NBJHOGSFSA-N
MW692.79 g/mol
LogP6.27
Rot. Bonds7

About N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(2-morpholin-4-ylethyl)acetamide

N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 20626659) has the molecular formula C34H31F3N6O3S2 and a molecular weight of 692.79 g/mol. Its IUPAC name is N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound NameN-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID20626659
Molecular FormulaC34H31F3N6O3S2
Molecular Weight692.79 g/mol
Exact Mass692.19
IUPAC NameN-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(N(CCN4CCOCC4)C(=O)C(F)(F)F)ccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C34H31F3N6O3S2/c1-22-8-9-24(20-38)18-26(22)39-33-43(21-23-6-4-3-5-7-23)30(44)29(48-33)31-40(2)27-11-10-25(19-28(27)47-31)42(32(45)34(35,36)37)13-12-41-14-16-46-17-15-41/h3-11,18-19H,12-17,21H2,1-2H3/b31-29-,39-33-
InChIKeyMYDMXWXSXBBPJN-NBJHOGSFSA-N
XLogP6.27
TPSA92.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.79
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(2-morpholin-4-ylethyl)acetamide (CID 20626659) is N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(2-morpholin-4-ylethyl)acetamide is Cc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(N(CCN4CCOCC4)C(=O)C(F)(F)F)ccc3N2C)C(=O)N1Cc1ccccc1.
What is the InChIKey of N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is MYDMXWXSXBBPJN-NBJHOGSFSA-N. The full InChI is InChI=1S/C34H31F3N6O3S2/c1-22-8-9-24(20-38)18-26(22)39-33-43(21-23-6-4-3-5-7-23)30(44)29(48-33)31-40(2)27-11-10-25(19-28(27)47-31)42(32(45)34(35,36)37)13-12-41-14-16-46-17-15-41/h3-11,18-19H,12-17,21H2,1-2H3/b31-29-,39-33-.
What are the key properties of N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(2-morpholin-4-ylethyl)acetamide?
N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 692.79 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 20626659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).