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-(3-fluoropropyl)acetamide

C31H25F4N5O2S2 — CID 20626660

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-(3-fluoropropyl)acetamide
SMILESCc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(N(CCCF)C(=O)C(F)(F)F)ccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C31H25F4N5O2S2/c1-19-9-10-21(17-36)15-23(19)37-30-40(18-20-7-4-3-5-8-20)27(41)26(44-30)28-38(2)24-12-11-22(16-25(24)43-28)39(14-6-13-32)29(42)31(33,34)35/h3-5,7-12,15-16H,6,13-14,18H2,1-2H3/b28-26-,37-30-
InChIKeyWEJCMCCXZFVVQC-VWMKZOGYSA-N
MW639.70 g/mol
LogP7.30
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-(3-fluoropropyl)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-(3-fluoropropyl)acetamide (PubChem CID 20626660) has the molecular formula C31H25F4N5O2S2 and a molecular weight of 639.70 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-(3-fluoropropyl)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-(3-fluoropropyl)acetamide
PubChem CID20626660
Molecular FormulaC31H25F4N5O2S2
Molecular Weight639.70 g/mol
Exact Mass639.14
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]-2,2,2-trifluoro-N-(3-fluoropropyl)acetamide
SMILESCc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(N(CCCF)C(=O)C(F)(F)F)ccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C31H25F4N5O2S2/c1-19-9-10-21(17-36)15-23(19)37-30-40(18-20-7-4-3-5-8-20)27(41)26(44-30)28-38(2)24-12-11-22(16-25(24)43-28)39(14-6-13-32)29(42)31(33,34)35/h3-5,7-12,15-16H,6,13-14,18H2,1-2H3/b28-26-,37-30-
InChIKeyWEJCMCCXZFVVQC-VWMKZOGYSA-N
XLogP7.30
TPSA80.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.70
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3-fluoropropyl)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-(3-fluoropropyl)acetamide (CID 20626660) 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-(3-fluoropropyl)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-(3-fluoropropyl)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-(3-fluoropropyl)acetamide is Cc1ccc(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-methylphenyl)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 WEJCMCCXZFVVQC-VWMKZOGYSA-N. The full InChI is InChI=1S/C31H25F4N5O2S2/c1-19-9-10-21(17-36)15-23(19)37-30-40(18-20-7-4-3-5-8-20)27(41)26(44-30)28-38(2)24-12-11-22(16-25(24)43-28)39(14-6-13-32)29(42)31(33,34)35/h3-5,7-12,15-16H,6,13-14,18H2,1-2H3/b28-26-,37-30-.
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-(3-fluoropropyl)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-(3-fluoropropyl)acetamide has a molecular weight of 639.70 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-(3-fluoropropyl)acetamide is sourced from PubChem (CID 20626660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).