(E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide

C15H10ClN3OS — CID 75390828

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)nc1)Nc1nc2ccccc2s1
InChIInChI=1S/C15H10ClN3OS/c16-13-7-5-10(9-17-13)6-8-14(20)19-15-18-11-3-1-2-4-12(11)21-15/h1-9H,(H,18,19,20)/b8-6+
InChIKeyVURNVKYQPXCHOY-SOFGYWHQSA-N
MW315.79 g/mol
LogP4.00
Rot. Bonds3

About (E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide

(E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide (PubChem CID 75390828) has the molecular formula C15H10ClN3OS and a molecular weight of 315.79 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide
PubChem CID75390828
Molecular FormulaC15H10ClN3OS
Molecular Weight315.79 g/mol
Exact Mass315.02
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)nc1)Nc1nc2ccccc2s1
InChIInChI=1S/C15H10ClN3OS/c16-13-7-5-10(9-17-13)6-8-14(20)19-15-18-11-3-1-2-4-12(11)21-15/h1-9H,(H,18,19,20)/b8-6+
InChIKeyVURNVKYQPXCHOY-SOFGYWHQSA-N
XLogP4.00
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 115342690
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 960157
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide
CID 6139563
N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 732578
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide
CID 19175586
(E)-N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 1343973
(Z)-N-(1,3-benzothiazol-2-yl)-3-naphthalen-1-ylprop-2-enamide
CID 92898547
N-(1,3-benzothiazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 2789342
N-(1,3-benzothiazol-2-yl)-5-chloropyrazine-2-carboxamide
CID 113264920
(E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863115
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 746959
3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4598308

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide (CID 75390828) is (E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)nc1)Nc1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide?
The InChIKey is VURNVKYQPXCHOY-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H10ClN3OS/c16-13-7-5-10(9-17-13)6-8-14(20)19-15-18-11-3-1-2-4-12(11)21-15/h1-9H,(H,18,19,20)/b8-6+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide has a molecular weight of 315.79 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 75390828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).