(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide

C18H13N5OS — CID 78885200

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)Nc1ccc(-n2nccn2)cc1
InChIInChI=1S/C18H13N5OS/c24-17(9-10-18-22-15-3-1-2-4-16(15)25-18)21-13-5-7-14(8-6-13)23-19-11-12-20-23/h1-12H,(H,21,24)/b10-9+
InChIKeyUMFDNOPEVGQWNN-MDZDMXLPSA-N
MW347.40 g/mol
LogP3.53
Rot. Bonds4

About (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide (PubChem CID 78885200) has the molecular formula C18H13N5OS and a molecular weight of 347.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide
PubChem CID78885200
Molecular FormulaC18H13N5OS
Molecular Weight347.40 g/mol
Exact Mass347.08
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)Nc1ccc(-n2nccn2)cc1
InChIInChI=1S/C18H13N5OS/c24-17(9-10-18-22-15-3-1-2-4-16(15)25-18)21-13-5-7-14(8-6-13)23-19-11-12-20-23/h1-12H,(H,21,24)/b10-9+
InChIKeyUMFDNOPEVGQWNN-MDZDMXLPSA-N
XLogP3.53
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 7957144
(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide
CID 55784269
3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772190
(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
(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-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide
CID 55672885
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 55363488
(E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 9247902
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]prop-2-enamide
CID 75375301
3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4805924

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide (CID 78885200) is (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide is O=C(/C=C/c1nc2ccccc2s1)Nc1ccc(-n2nccn2)cc1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide?
The InChIKey is UMFDNOPEVGQWNN-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H13N5OS/c24-17(9-10-18-22-15-3-1-2-4-16(15)25-18)21-13-5-7-14(8-6-13)23-19-11-12-20-23/h1-12H,(H,21,24)/b10-9+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 347.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 78885200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).