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

C14H11N3O2S2 — CID 94061389

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid
SMILESO=C(O)CC/C(=C\c1csnn1)c1nc2ccccc2s1
InChIInChI=1S/C14H11N3O2S2/c18-13(19)6-5-9(7-10-8-20-17-16-10)14-15-11-3-1-2-4-12(11)21-14/h1-4,7-8H,5-6H2,(H,18,19)/b9-7+
InChIKeyPPGSGMLOTZVOOT-VQHVLOKHSA-N
MW317.40 g/mol
LogP3.55
Rot. Bonds5

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

(E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid (PubChem CID 94061389) has the molecular formula C14H11N3O2S2 and a molecular weight of 317.40 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid
PubChem CID94061389
Molecular FormulaC14H11N3O2S2
Molecular Weight317.40 g/mol
Exact Mass317.03
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid
SMILESO=C(O)CC/C(=C\c1csnn1)c1nc2ccccc2s1
InChIInChI=1S/C14H11N3O2S2/c18-13(19)6-5-9(7-10-8-20-17-16-10)14-15-11-3-1-2-4-12(11)21-14/h1-4,7-8H,5-6H2,(H,18,19)/b9-7+
InChIKeyPPGSGMLOTZVOOT-VQHVLOKHSA-N
XLogP3.55
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid
CID 4854820
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid
CID 135676403
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid
CID 6533703
4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid
CID 3974081
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 6071778
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid
CID 6224052
(E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid
CID 18277446
(E)-4-(1,3-benzothiazol-2-yl)-5-[3-(difluoromethoxy)-4-methoxyphenyl]pent-4-enoic acid
CID 8866906
(E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid
CID 6236291
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate
CID 135750834
(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid
CID 6224122
(Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid
CID 92945343

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid (CID 94061389) is (E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid is O=C(O)CC/C(=C\c1csnn1)c1nc2ccccc2s1.
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid?
The InChIKey is PPGSGMLOTZVOOT-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H11N3O2S2/c18-13(19)6-5-9(7-10-8-20-17-16-10)14-15-11-3-1-2-4-12(11)21-14/h1-4,7-8H,5-6H2,(H,18,19)/b9-7+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid?
(E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid has a molecular weight of 317.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid is sourced from PubChem (CID 94061389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).