(E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide

C14H12N4OS — CID 9247902

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
SMILESCn1ccc(NC(=O)/C=C/c2nc3ccccc3s2)n1
InChIInChI=1S/C14H12N4OS/c1-18-9-8-12(17-18)16-13(19)6-7-14-15-10-4-2-3-5-11(10)20-14/h2-9H,1H3,(H,16,17,19)/b7-6+
InChIKeyKJPLKWDBERYTSP-VOTSOKGWSA-N
MW284.34 g/mol
LogP2.68
Rot. Bonds3

About (E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide (PubChem CID 9247902) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
PubChem CID9247902
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
SMILESCn1ccc(NC(=O)/C=C/c2nc3ccccc3s2)n1
InChIInChI=1S/C14H12N4OS/c1-18-9-8-12(17-18)16-13(19)6-7-14-15-10-4-2-3-5-11(10)20-14/h2-9H,1H3,(H,16,17,19)/b7-6+
InChIKeyKJPLKWDBERYTSP-VOTSOKGWSA-N
XLogP2.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 4826493
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772190
3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 27161964
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide
CID 78885200
(E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
CID 134024960
(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 4806053
(E)-N-(1-methylpyrazol-3-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16617501
(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7732271
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide
CID 56789537

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide (CID 9247902) is (E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide is Cn1ccc(NC(=O)/C=C/c2nc3ccccc3s2)n1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide?
The InChIKey is KJPLKWDBERYTSP-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-18-9-8-12(17-18)16-13(19)6-7-14-15-10-4-2-3-5-11(10)20-14/h2-9H,1H3,(H,16,17,19)/b7-6+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide has a molecular weight of 284.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 9247902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).