(2E)-2-(6-nitro-3H-1,3-benzothiazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide

C14H8F3N5O3S — CID 45256661

IUPAC(2E)-2-(6-nitro-3H-1,3-benzothiazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
SMILESNC(=O)/C(=C1\Nc2ccc([N+](=O)[O-])cc2S1)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H8F3N5O3S/c15-14(16,17)9-3-4-19-12(21-9)10(11(18)23)13-20-7-2-1-6(22(24)25)5-8(7)26-13/h1-5,20H,(H2,18,23)/b13-10-
InChIKeyVDEVZVUSYSEECC-RAXLEYEMSA-N
MW383.31 g/mol
LogP2.78
Rot. Bonds3

About (2E)-2-(6-nitro-3H-1,3-benzothiazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide

(2E)-2-(6-nitro-3H-1,3-benzothiazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide (PubChem CID 45256661) has the molecular formula C14H8F3N5O3S and a molecular weight of 383.31 g/mol. Its IUPAC name is (2E)-2-(6-nitro-3H-1,3-benzothiazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name(2E)-2-(6-nitro-3H-1,3-benzothiazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
PubChem CID45256661
Molecular FormulaC14H8F3N5O3S
Molecular Weight383.31 g/mol
Exact Mass383.03
IUPAC Name(2E)-2-(6-nitro-3H-1,3-benzothiazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
SMILESNC(=O)/C(=C1\Nc2ccc([N+](=O)[O-])cc2S1)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H8F3N5O3S/c15-14(16,17)9-3-4-19-12(21-9)10(11(18)23)13-20-7-2-1-6(22(24)25)5-8(7)26-13/h1-5,20H,(H2,18,23)/b13-10-
InChIKeyVDEVZVUSYSEECC-RAXLEYEMSA-N
XLogP2.78
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(6-nitro-3H-1,3-benzothiazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The IUPAC name of (2E)-2-(6-nitro-3H-1,3-benzothiazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide (CID 45256661) is (2E)-2-(6-nitro-3H-1,3-benzothiazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide.
What is the SMILES notation for (2E)-2-(6-nitro-3H-1,3-benzothiazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The canonical SMILES for (2E)-2-(6-nitro-3H-1,3-benzothiazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide is NC(=O)/C(=C1\Nc2ccc([N+](=O)[O-])cc2S1)c1nccc(C(F)(F)F)n1.
What is the InChIKey of (2E)-2-(6-nitro-3H-1,3-benzothiazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The InChIKey is VDEVZVUSYSEECC-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H8F3N5O3S/c15-14(16,17)9-3-4-19-12(21-9)10(11(18)23)13-20-7-2-1-6(22(24)25)5-8(7)26-13/h1-5,20H,(H2,18,23)/b13-10-.
What are the key properties of (2E)-2-(6-nitro-3H-1,3-benzothiazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
(2E)-2-(6-nitro-3H-1,3-benzothiazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide has a molecular weight of 383.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(6-nitro-3H-1,3-benzothiazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide is sourced from PubChem (CID 45256661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).