(E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid

C17H12N2O4S — CID 6179830

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1ccccc1[N+](=O)[O-])c1nc2ccccc2s1
InChIInChI=1S/C17H12N2O4S/c20-16(21)10-12(9-11-5-1-3-7-14(11)19(22)23)17-18-13-6-2-4-8-15(13)24-17/h1-9H,10H2,(H,20,21)/b12-9+
InChIKeyPRNXNQMQDRLEFX-FMIVXFBMSA-N
MW340.36 g/mol
LogP4.22
Rot. Bonds5

About (E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid

(E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid (PubChem CID 6179830) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid
PubChem CID6179830
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1ccccc1[N+](=O)[O-])c1nc2ccccc2s1
InChIInChI=1S/C17H12N2O4S/c20-16(21)10-12(9-11-5-1-3-7-14(11)19(22)23)17-18-13-6-2-4-8-15(13)24-17/h1-9H,10H2,(H,20,21)/b12-9+
InChIKeyPRNXNQMQDRLEFX-FMIVXFBMSA-N
XLogP4.22
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid
CID 9035834
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-bromophenyl)but-3-enoic acid
CID 6187930
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid
CID 8862754
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 92913637
3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
CID 3528888
3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid
CID 4968923
3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate
CID 7062478
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid
CID 51120147
3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid
CID 4198663
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid
CID 135691156
4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
CID 4788989
(E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid
CID 18277446

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid (CID 6179830) is (E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid is O=C(O)C/C(=C\c1ccccc1[N+](=O)[O-])c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid?
The InChIKey is PRNXNQMQDRLEFX-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H12N2O4S/c20-16(21)10-12(9-11-5-1-3-7-14(11)19(22)23)17-18-13-6-2-4-8-15(13)24-17/h1-9H,10H2,(H,20,21)/b12-9+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid?
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid has a molecular weight of 340.36 g/mol, XLogP of 4.22, 5 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)-4-(2-nitrophenyl)but-3-enoic acid is sourced from PubChem (CID 6179830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).