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

C32H28F4N6O2S2 — CID 21061527

IUPACN-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(3-fluoropropyl)acetamide
SMILESCCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(N(CCCF)C(=O)C(F)(F)F)ccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C32H28F4N6O2S2/c1-3-38-23-12-10-21(18-37)16-24(23)39-31-42(19-20-8-5-4-6-9-20)28(43)27(46-31)29-40(2)25-13-11-22(17-26(25)45-29)41(15-7-14-33)30(44)32(34,35)36/h4-6,8-13,16-17,38H,3,7,14-15,19H2,1-2H3/b29-27-,39-31-
InChIKeyBISZTSJLWFMWDD-JSFXKLGSSA-N
MW668.74 g/mol
LogP7.42
Rot. Bonds9

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

N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(3-fluoropropyl)acetamide (PubChem CID 21061527) has the molecular formula C32H28F4N6O2S2 and a molecular weight of 668.74 g/mol. Its IUPAC name is N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(3-fluoropropyl)acetamide.

Molecular Properties

Compound NameN-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(3-fluoropropyl)acetamide
PubChem CID21061527
Molecular FormulaC32H28F4N6O2S2
Molecular Weight668.74 g/mol
Exact Mass668.17
IUPAC NameN-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(3-fluoropropyl)acetamide
SMILESCCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(N(CCCF)C(=O)C(F)(F)F)ccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C32H28F4N6O2S2/c1-3-38-23-12-10-21(18-37)16-24(23)39-31-42(19-20-8-5-4-6-9-20)28(43)27(46-31)29-40(2)25-13-11-22(17-26(25)45-29)41(15-7-14-33)30(44)32(34,35)36/h4-6,8-13,16-17,38H,3,7,14-15,19H2,1-2H3/b29-27-,39-31-
InChIKeyBISZTSJLWFMWDD-JSFXKLGSSA-N
XLogP7.42
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.74
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(3-fluoropropyl)acetamide?
The IUPAC name of N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(3-fluoropropyl)acetamide (CID 21061527) is N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(3-fluoropropyl)acetamide.
What is the SMILES notation for N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(3-fluoropropyl)acetamide?
The canonical SMILES for N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(3-fluoropropyl)acetamide is CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(N(CCCF)C(=O)C(F)(F)F)ccc3N2C)C(=O)N1Cc1ccccc1.
What is the InChIKey of N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(3-fluoropropyl)acetamide?
The InChIKey is BISZTSJLWFMWDD-JSFXKLGSSA-N. The full InChI is InChI=1S/C32H28F4N6O2S2/c1-3-38-23-12-10-21(18-37)16-24(23)39-31-42(19-20-8-5-4-6-9-20)28(43)27(46-31)29-40(2)25-13-11-22(17-26(25)45-29)41(15-7-14-33)30(44)32(34,35)36/h4-6,8-13,16-17,38H,3,7,14-15,19H2,1-2H3/b29-27-,39-31-.
What are the key properties of N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(3-fluoropropyl)acetamide?
N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(3-fluoropropyl)acetamide has a molecular weight of 668.74 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoro-N-(3-fluoropropyl)acetamide is sourced from PubChem (CID 21061527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).