(E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

C16H15N3O3S — CID 891041

IUPAC(E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H15N3O3S/c20-15(10-9-11-5-1-3-7-13(11)19(21)22)18-16-17-12-6-2-4-8-14(12)23-16/h1,3,5,7,9-10H,2,4,6,8H2,(H,17,18,20)/b10-9+
InChIKeyDMBUKTNVYGLMKB-MDZDMXLPSA-N
MW329.38 g/mol
LogP3.58
Rot. Bonds4

About (E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 891041) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID891041
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name(E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H15N3O3S/c20-15(10-9-11-5-1-3-7-13(11)19(21)22)18-16-17-12-6-2-4-8-14(12)23-16/h1,3,5,7,9-10H,2,4,6,8H2,(H,17,18,20)/b10-9+
InChIKeyDMBUKTNVYGLMKB-MDZDMXLPSA-N
XLogP3.58
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.58
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

N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3342143
3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 897168
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide
CID 60571613
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 18084528
N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3449242
N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 891253
2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
CID 115931127
2-(2-nitrophenoxy)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
CID 26157880
(E)-3-(2,4-dichlorophenyl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)prop-2-enamide
CID 84559967
3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1304786
(E)-3-(2,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7909327
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 47119070

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 891041) is (E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1nc2c(s1)CCCC2.
What is the InChIKey of (E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is DMBUKTNVYGLMKB-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H15N3O3S/c20-15(10-9-11-5-1-3-7-13(11)19(21)22)18-16-17-12-6-2-4-8-14(12)23-16/h1,3,5,7,9-10H,2,4,6,8H2,(H,17,18,20)/b10-9+.
What are the key properties of (E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 329.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 891041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).