3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate

C17H11N2O4S- — CID 7062478

IUPAC3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate
SMILESO=C([O-])CC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1
InChIInChI=1S/C17H12N2O4S/c20-16(21)10-12(9-11-5-7-13(8-6-11)19(22)23)17-18-14-3-1-2-4-15(14)24-17/h1-9H,10H2,(H,20,21)/p-1
InChIKeyAOBCLBVGQRSELJ-UHFFFAOYSA-M
MW339.35 g/mol
LogP2.89
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate

3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate (PubChem CID 7062478) has the molecular formula C17H11N2O4S- and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate
PubChem CID7062478
Molecular FormulaC17H11N2O4S-
Molecular Weight339.35 g/mol
Exact Mass339.04
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate
SMILESO=C([O-])CC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1
InChIInChI=1S/C17H12N2O4S/c20-16(21)10-12(9-11-5-7-13(8-6-11)19(22)23)17-18-14-3-1-2-4-15(14)24-17/h1-9H,10H2,(H,20,21)/p-1
InChIKeyAOBCLBVGQRSELJ-UHFFFAOYSA-M
XLogP2.89
TPSA96.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3588337
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate
CID 7810356
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate
CID 7515766
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate
CID 135750834
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid
CID 8862754
3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid
CID 4968923
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate
CID 7594316
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid
CID 6179830
4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
CID 4788989
(E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate
CID 7970844
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)pent-4-enoate
CID 7873543
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 5222640

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate (CID 7062478) is 3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate is O=C([O-])CC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate?
The InChIKey is AOBCLBVGQRSELJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12N2O4S/c20-16(21)10-12(9-11-5-7-13(8-6-11)19(22)23)17-18-14-3-1-2-4-15(14)24-17/h1-9H,10H2,(H,20,21)/p-1.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate?
3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate has a molecular weight of 339.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate is sourced from PubChem (CID 7062478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).