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

C17H11ClN2O4S — CID 8862754

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIInChI=1S/C17H11ClN2O4S/c18-12-6-5-10(8-14(12)20(23)24)7-11(9-16(21)22)17-19-13-3-1-2-4-15(13)25-17/h1-8H,9H2,(H,21,22)/b11-7+
InChIKeyVJMYHTHMFUYQDM-YRNVUSSQSA-N
MW374.81 g/mol
LogP4.87
Rot. Bonds5

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

(E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid (PubChem CID 8862754) has the molecular formula C17H11ClN2O4S and a molecular weight of 374.81 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid
PubChem CID8862754
Molecular FormulaC17H11ClN2O4S
Molecular Weight374.81 g/mol
Exact Mass374.01
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIInChI=1S/C17H11ClN2O4S/c18-12-6-5-10(8-14(12)20(23)24)7-11(9-16(21)22)17-19-13-3-1-2-4-15(13)25-17/h1-8H,9H2,(H,21,22)/b11-7+
InChIKeyVJMYHTHMFUYQDM-YRNVUSSQSA-N
XLogP4.87
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 54.87
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

(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
3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate
CID 7062478
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate
CID 7594316
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(N-methylanilino)-3-nitrophenyl]pent-4-enoic acid
CID 6141196
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)pent-4-enoate
CID 7873543
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid
CID 135691156
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 135680358
(E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]but-3-enoic acid
CID 6518634
3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid
CID 4820166
(E)-3-(1,3-benzothiazol-2-yl)-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)but-3-enoic acid
CID 9030732
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid (CID 8862754) is (E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid is O=C(O)C/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid?
The InChIKey is VJMYHTHMFUYQDM-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H11ClN2O4S/c18-12-6-5-10(8-14(12)20(23)24)7-11(9-16(21)22)17-19-13-3-1-2-4-15(13)25-17/h1-8H,9H2,(H,21,22)/b11-7+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid?
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid has a molecular weight of 374.81 g/mol, XLogP of 4.87, 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-(4-chloro-3-nitrophenyl)but-3-enoic acid is sourced from PubChem (CID 8862754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).