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

C19H17N3O2S — CID 6236291

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid
SMILESCc1c(/C=C(\CCC(=O)O)c2nc3ccccc3s2)cc(C#N)n1C
InChIInChI=1S/C19H17N3O2S/c1-12-14(10-15(11-20)22(12)2)9-13(7-8-18(23)24)19-21-16-5-3-4-6-17(16)25-19/h3-6,9-10H,7-8H2,1-2H3,(H,23,24)/b13-9+
InChIKeyDYQDKIQGBGXWRS-UKTHLTGXSA-N
MW351.43 g/mol
LogP4.22
Rot. Bonds5

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

(E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid (PubChem CID 6236291) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid
PubChem CID6236291
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid
SMILESCc1c(/C=C(\CCC(=O)O)c2nc3ccccc3s2)cc(C#N)n1C
InChIInChI=1S/C19H17N3O2S/c1-12-14(10-15(11-20)22(12)2)9-13(7-8-18(23)24)19-21-16-5-3-4-6-17(16)25-19/h3-6,9-10H,7-8H2,1-2H3,(H,23,24)/b13-9+
InChIKeyDYQDKIQGBGXWRS-UKTHLTGXSA-N
XLogP4.22
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid
CID 3974081
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid
CID 6533703
4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid
CID 4854820
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid
CID 92948902
(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-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid
CID 6224122
(E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid
CID 94061389
(Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid
CID 92945399
(E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid
CID 18277446
(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-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid (CID 6236291) is (E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid is Cc1c(/C=C(\CCC(=O)O)c2nc3ccccc3s2)cc(C#N)n1C.
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid?
The InChIKey is DYQDKIQGBGXWRS-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-12-14(10-15(11-20)22(12)2)9-13(7-8-18(23)24)19-21-16-5-3-4-6-17(16)25-19/h3-6,9-10H,7-8H2,1-2H3,(H,23,24)/b13-9+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid?
(E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid has a molecular weight of 351.43 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)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid is sourced from PubChem (CID 6236291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).