(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid

C18H13Cl2NO2S — CID 6533703

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid
SMILESO=C(O)CC/C(=C\c1cccc(Cl)c1Cl)c1nc2ccccc2s1
InChIInChI=1S/C18H13Cl2NO2S/c19-13-5-3-4-11(17(13)20)10-12(8-9-16(22)23)18-21-14-6-1-2-7-15(14)24-18/h1-7,10H,8-9H2,(H,22,23)/b12-10+
InChIKeyJODBEDJAMRUWPS-ZRDIBKRKSA-N
MW378.28 g/mol
LogP6.01
Rot. Bonds5

About (E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid

(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid (PubChem CID 6533703) has the molecular formula C18H13Cl2NO2S and a molecular weight of 378.28 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid
PubChem CID6533703
Molecular FormulaC18H13Cl2NO2S
Molecular Weight378.28 g/mol
Exact Mass377.00
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid
SMILESO=C(O)CC/C(=C\c1cccc(Cl)c1Cl)c1nc2ccccc2s1
InChIInChI=1S/C18H13Cl2NO2S/c19-13-5-3-4-11(17(13)20)10-12(8-9-16(22)23)18-21-14-6-1-2-7-15(14)24-18/h1-7,10H,8-9H2,(H,22,23)/b12-10+
InChIKeyJODBEDJAMRUWPS-ZRDIBKRKSA-N
XLogP6.01
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.28
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid (CID 6533703) is (E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid is O=C(O)CC/C(=C\c1cccc(Cl)c1Cl)c1nc2ccccc2s1.
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid?
The InChIKey is JODBEDJAMRUWPS-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H13Cl2NO2S/c19-13-5-3-4-11(17(13)20)10-12(8-9-16(22)23)18-21-14-6-1-2-7-15(14)24-18/h1-7,10H,8-9H2,(H,22,23)/b12-10+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid?
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid has a molecular weight of 378.28 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid is sourced from PubChem (CID 6533703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).