(E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid

C19H16ClNO2S — CID 18277446

IUPAC(E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid
SMILESO=C(O)CCC/C(=C\c1ccccc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C19H16ClNO2S/c20-15-8-2-1-6-13(15)12-14(7-5-11-18(22)23)19-21-16-9-3-4-10-17(16)24-19/h1-4,6,8-10,12H,5,7,11H2,(H,22,23)/b14-12+
InChIKeyCWNLCROHMFWEGD-WYMLVPIESA-N
MW357.86 g/mol
LogP5.75
Rot. Bonds6

About (E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid

(E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid (PubChem CID 18277446) has the molecular formula C19H16ClNO2S and a molecular weight of 357.86 g/mol. Its IUPAC name is (E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid.

Molecular Properties

Compound Name(E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid
PubChem CID18277446
Molecular FormulaC19H16ClNO2S
Molecular Weight357.86 g/mol
Exact Mass357.06
IUPAC Name(E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid
SMILESO=C(O)CCC/C(=C\c1ccccc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C19H16ClNO2S/c20-15-8-2-1-6-13(15)12-14(7-5-11-18(22)23)19-21-16-9-3-4-10-17(16)24-19/h1-4,6,8-10,12H,5,7,11H2,(H,22,23)/b14-12+
InChIKeyCWNLCROHMFWEGD-WYMLVPIESA-N
XLogP5.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.86
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid
CID 6533703
(E)-4-(1,3-benzothiazol-2-yl)-5-(2-chlorophenyl)pent-4-enoate
CID 7970798
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-(2,5-dimethylphenyl)pent-4-enoic acid
CID 6071778
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-bromophenyl)but-3-enoic acid
CID 6187930
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid
CID 6224052
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid
CID 6179830
(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-(thiadiazol-4-yl)pent-4-enoic acid
CID 94061389
(Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid
CID 44601514
3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
CID 3528888
(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid
CID 6224122

Frequently Asked Questions

What is the IUPAC name of (E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid?
The IUPAC name of (E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid (CID 18277446) is (E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid.
What is the SMILES notation for (E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid?
The canonical SMILES for (E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid is O=C(O)CCC/C(=C\c1ccccc1Cl)c1nc2ccccc2s1.
What is the InChIKey of (E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid?
The InChIKey is CWNLCROHMFWEGD-WYMLVPIESA-N. The full InChI is InChI=1S/C19H16ClNO2S/c20-15-8-2-1-6-13(15)12-14(7-5-11-18(22)23)19-21-16-9-3-4-10-17(16)24-19/h1-4,6,8-10,12H,5,7,11H2,(H,22,23)/b14-12+.
What are the key properties of (E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid?
(E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid has a molecular weight of 357.86 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid is sourced from PubChem (CID 18277446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).