(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide

C16H10ClN3O3S — CID 55363488

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10ClN3O3S/c17-11-6-5-10(9-13(11)20(22)23)18-15(21)7-8-16-19-12-3-1-2-4-14(12)24-16/h1-9H,(H,18,21)/b8-7+
InChIKeyQPSQMBDJTUNGOC-BQYQJAHWSA-N
MW359.79 g/mol
LogP4.51
Rot. Bonds4

About (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide (PubChem CID 55363488) has the molecular formula C16H10ClN3O3S and a molecular weight of 359.79 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide
PubChem CID55363488
Molecular FormulaC16H10ClN3O3S
Molecular Weight359.79 g/mol
Exact Mass359.01
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10ClN3O3S/c17-11-6-5-10(9-13(11)20(22)23)18-15(21)7-8-16-19-12-3-1-2-4-14(12)24-16/h1-9H,(H,18,21)/b8-7+
InChIKeyQPSQMBDJTUNGOC-BQYQJAHWSA-N
XLogP4.51
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide
CID 55784269
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 6045967
(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-methoxyphenyl)prop-2-enamide
CID 7733790
N-(4-chloro-3-nitrophenyl)but-2-enamide
CID 78909412
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide
CID 22781658
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide
CID 78885200
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 7957144
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 12816137
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 23829287

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide (CID 55363488) is (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1nc2ccccc2s1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide?
The InChIKey is QPSQMBDJTUNGOC-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H10ClN3O3S/c17-11-6-5-10(9-13(11)20(22)23)18-15(21)7-8-16-19-12-3-1-2-4-14(12)24-16/h1-9H,(H,18,21)/b8-7+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide has a molecular weight of 359.79 g/mol, XLogP of 4.51, 4 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-(4-chloro-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 55363488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).