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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide

C32H25F3N6O2S2 — CID 20626661

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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide
SMILESCc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(N(CCCC#N)C(=O)C(F)(F)F)ccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C32H25F3N6O2S2/c1-20-10-11-22(18-37)16-24(20)38-31-41(19-21-8-4-3-5-9-21)28(42)27(45-31)29-39(2)25-13-12-23(17-26(25)44-29)40(15-7-6-14-36)30(43)32(33,34)35/h3-5,8-13,16-17H,6-7,15,19H2,1-2H3/b29-27-,38-31-
InChIKeyABCFLRGEFKPBOP-YBYMCYKCSA-N
MW646.72 g/mol
LogP7.24
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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide

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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide (PubChem CID 20626661) has the molecular formula C32H25F3N6O2S2 and a molecular weight of 646.72 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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide.

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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide
PubChem CID20626661
Molecular FormulaC32H25F3N6O2S2
Molecular Weight646.72 g/mol
Exact Mass646.14
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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide
SMILESCc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(N(CCCC#N)C(=O)C(F)(F)F)ccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C32H25F3N6O2S2/c1-20-10-11-22(18-37)16-24(20)38-31-41(19-21-8-4-3-5-9-21)28(42)27(45-31)29-39(2)25-13-12-23(17-26(25)44-29)40(15-7-6-14-36)30(43)32(33,34)35/h3-5,8-13,16-17H,6-7,15,19H2,1-2H3/b29-27-,38-31-
InChIKeyABCFLRGEFKPBOP-YBYMCYKCSA-N
XLogP7.24
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.72
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide?
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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide (CID 20626661) 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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide.
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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide?
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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide is Cc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(N(CCCC#N)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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide?
The InChIKey is ABCFLRGEFKPBOP-YBYMCYKCSA-N. The full InChI is InChI=1S/C32H25F3N6O2S2/c1-20-10-11-22(18-37)16-24(20)38-31-41(19-21-8-4-3-5-9-21)28(42)27(45-31)29-39(2)25-13-12-23(17-26(25)44-29)40(15-7-6-14-36)30(43)32(33,34)35/h3-5,8-13,16-17H,6-7,15,19H2,1-2H3/b29-27-,38-31-.
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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide?
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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide has a molecular weight of 646.72 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 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-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 20626661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).