3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide

C14H13N5OS2 — CID 171139541

IUPAC3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1nc2ccccc2s1)NCCSc1cn[nH]n1
InChIInChI=1S/C14H13N5OS2/c20-12(15-7-8-21-14-9-16-19-18-14)5-6-13-17-10-3-1-2-4-11(10)22-13/h1-6,9H,7-8H2,(H,15,20)(H,16,18,19)
InChIKeyZPRJHUDXPQKGJX-UHFFFAOYSA-N
MW331.43 g/mol
LogP2.34
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide

3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide (PubChem CID 171139541) has the molecular formula C14H13N5OS2 and a molecular weight of 331.43 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide
PubChem CID171139541
Molecular FormulaC14H13N5OS2
Molecular Weight331.43 g/mol
Exact Mass331.06
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1nc2ccccc2s1)NCCSc1cn[nH]n1
InChIInChI=1S/C14H13N5OS2/c20-12(15-7-8-21-14-9-16-19-18-14)5-6-13-17-10-3-1-2-4-11(10)22-13/h1-6,9H,7-8H2,(H,15,20)(H,16,18,19)
InChIKeyZPRJHUDXPQKGJX-UHFFFAOYSA-N
XLogP2.34
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
CID 56745283
(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-phenylpropyl)prop-2-enamide
CID 76858744
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 76859799
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-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide
CID 137242264
(Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide
CID 97359697
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide
CID 56789537
N-(1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6411115
(E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide
CID 95775249

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide (CID 171139541) is 3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide is O=C(C=Cc1nc2ccccc2s1)NCCSc1cn[nH]n1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide?
The InChIKey is ZPRJHUDXPQKGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS2/c20-12(15-7-8-21-14-9-16-19-18-14)5-6-13-17-10-3-1-2-4-11(10)22-13/h1-6,9H,7-8H2,(H,15,20)(H,16,18,19).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide?
3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide has a molecular weight of 331.43 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide is sourced from PubChem (CID 171139541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).