3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid

C19H16ClNO4S — CID 4820166

IUPAC3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid
SMILESCCOc1cc(C=C(CC(=O)O)c2nc3ccccc3s2)cc(Cl)c1O
InChIInChI=1S/C19H16ClNO4S/c1-2-25-15-9-11(8-13(20)18(15)24)7-12(10-17(22)23)19-21-14-5-3-4-6-16(14)26-19/h3-9,24H,2,10H2,1H3,(H,22,23)
InChIKeyUXYQJOHEBPXNDA-UHFFFAOYSA-N
MW389.86 g/mol
LogP5.07
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid

3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid (PubChem CID 4820166) has the molecular formula C19H16ClNO4S and a molecular weight of 389.86 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid
PubChem CID4820166
Molecular FormulaC19H16ClNO4S
Molecular Weight389.86 g/mol
Exact Mass389.05
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid
SMILESCCOc1cc(C=C(CC(=O)O)c2nc3ccccc3s2)cc(Cl)c1O
InChIInChI=1S/C19H16ClNO4S/c1-2-25-15-9-11(8-13(20)18(15)24)7-12(10-17(22)23)19-21-14-5-3-4-6-16(14)26-19/h3-9,24H,2,10H2,1H3,(H,22,23)
InChIKeyUXYQJOHEBPXNDA-UHFFFAOYSA-N
XLogP5.07
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.86
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 135680358
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoic acid
CID 92931459
4-(1,3-benzothiazol-2-yl)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)pent-4-enoic acid
CID 4035226
3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid
CID 4812891
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084
3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 4654751
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid
CID 135691156
3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid
CID 4822645
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate
CID 8023383
(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-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate
CID 8862877
3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid
CID 4851599

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid (CID 4820166) is 3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid is CCOc1cc(C=C(CC(=O)O)c2nc3ccccc3s2)cc(Cl)c1O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid?
The InChIKey is UXYQJOHEBPXNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4S/c1-2-25-15-9-11(8-13(20)18(15)24)7-12(10-17(22)23)19-21-14-5-3-4-6-16(14)26-19/h3-9,24H,2,10H2,1H3,(H,22,23).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid?
3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid has a molecular weight of 389.86 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid is sourced from PubChem (CID 4820166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).