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

C33H28F3N7O2S2 — CID 21061528

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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide
SMILESCCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(N(CCCC#N)C(=O)C(F)(F)F)ccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C33H28F3N7O2S2/c1-3-39-24-13-11-22(19-38)17-25(24)40-32-43(20-21-9-5-4-6-10-21)29(44)28(47-32)30-41(2)26-14-12-23(18-27(26)46-30)42(16-8-7-15-37)31(45)33(34,35)36/h4-6,9-14,17-18,39H,3,7-8,16,20H2,1-2H3/b30-28-,40-32-
InChIKeySGSOJABVZJMFOV-LXMSSXGXSA-N
MW675.76 g/mol
LogP7.36
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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide

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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide (PubChem CID 21061528) has the molecular formula C33H28F3N7O2S2 and a molecular weight of 675.76 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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide.

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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide
PubChem CID21061528
Molecular FormulaC33H28F3N7O2S2
Molecular Weight675.76 g/mol
Exact Mass675.17
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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide
SMILESCCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(N(CCCC#N)C(=O)C(F)(F)F)ccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C33H28F3N7O2S2/c1-3-39-24-13-11-22(19-38)17-25(24)40-32-43(20-21-9-5-4-6-10-21)29(44)28(47-32)30-41(2)26-14-12-23(18-27(26)46-30)42(16-8-7-15-37)31(45)33(34,35)36/h4-6,9-14,17-18,39H,3,7-8,16,20H2,1-2H3/b30-28-,40-32-
InChIKeySGSOJABVZJMFOV-LXMSSXGXSA-N
XLogP7.36
TPSA115.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.76
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(ethylamino)phenyl]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-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide (CID 21061528) 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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide.
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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide?
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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide is CCNc1ccc(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-(ethylamino)phenyl]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 SGSOJABVZJMFOV-LXMSSXGXSA-N. The full InChI is InChI=1S/C33H28F3N7O2S2/c1-3-39-24-13-11-22(19-38)17-25(24)40-32-43(20-21-9-5-4-6-10-21)29(44)28(47-32)30-41(2)26-14-12-23(18-27(26)46-30)42(16-8-7-15-37)31(45)33(34,35)36/h4-6,9-14,17-18,39H,3,7-8,16,20H2,1-2H3/b30-28-,40-32-.
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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide?
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]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide has a molecular weight of 675.76 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 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-(ethylamino)phenyl]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 21061528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).