(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide

C17H16N4O2S — CID 137242264

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide
SMILESCc1cc(=O)[nH]c(CCNC(=O)/C=C/c2nc3ccccc3s2)n1
InChIInChI=1S/C17H16N4O2S/c1-11-10-16(23)21-14(19-11)8-9-18-15(22)6-7-17-20-12-4-2-3-5-13(12)24-17/h2-7,10H,8-9H2,1H3,(H,18,22)(H,19,21,23)/b7-6+
InChIKeyVYUWIUWMTIYZMA-VOTSOKGWSA-N
MW340.41 g/mol
LogP2.06
Rot. Bonds5

About (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide (PubChem CID 137242264) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide
PubChem CID137242264
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide
SMILESCc1cc(=O)[nH]c(CCNC(=O)/C=C/c2nc3ccccc3s2)n1
InChIInChI=1S/C17H16N4O2S/c1-11-10-16(23)21-14(19-11)8-9-18-15(22)6-7-17-20-12-4-2-3-5-13(12)24-17/h2-7,10H,8-9H2,1H3,(H,18,22)(H,19,21,23)/b7-6+
InChIKeyVYUWIUWMTIYZMA-VOTSOKGWSA-N
XLogP2.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
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-(2-phenylethyl)prop-2-enamide
CID 78573930
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide
CID 55807586
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 76859799
3-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 7044085
(E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide
CID 95775249
2-(2H-indazol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]acetamide
CID 137021878
N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 76858411
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide
CID 55671455
3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 76858744
3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide
CID 171139541
(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-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide (CID 137242264) is (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide is Cc1cc(=O)[nH]c(CCNC(=O)/C=C/c2nc3ccccc3s2)n1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide?
The InChIKey is VYUWIUWMTIYZMA-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11-10-16(23)21-14(19-11)8-9-18-15(22)6-7-17-20-12-4-2-3-5-13(12)24-17/h2-7,10H,8-9H2,1H3,(H,18,22)(H,19,21,23)/b7-6+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide has a molecular weight of 340.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 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-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 137242264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).