(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid

C18H14ClNO4S — CID 135680358

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
SMILESCOc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc(Cl)c1O
InChIInChI=1S/C18H14ClNO4S/c1-24-14-8-10(7-12(19)17(14)23)6-11(9-16(21)22)18-20-13-4-2-3-5-15(13)25-18/h2-8,23H,9H2,1H3,(H,21,22)/b11-6+
InChIKeyLMNGJEJYOJNFNY-IZZDOVSWSA-N
MW375.83 g/mol
LogP4.68
Rot. Bonds5

About (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid

(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid (PubChem CID 135680358) has the molecular formula C18H14ClNO4S and a molecular weight of 375.83 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
PubChem CID135680358
Molecular FormulaC18H14ClNO4S
Molecular Weight375.83 g/mol
Exact Mass375.03
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
SMILESCOc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc(Cl)c1O
InChIInChI=1S/C18H14ClNO4S/c1-24-14-8-10(7-12(19)17(14)23)6-11(9-16(21)22)18-20-13-4-2-3-5-15(13)25-18/h2-8,23H,9H2,1H3,(H,21,22)/b11-6+
InChIKeyLMNGJEJYOJNFNY-IZZDOVSWSA-N
XLogP4.68
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid with MolForge

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Related Compounds

3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid
CID 4820166
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-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoic acid
CID 92931459
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate
CID 8862877
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate
CID 8023383
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-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid
CID 135691156
3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
CID 3528888
3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid
CID 4822645
3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 3963879
4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol
CID 135771332

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid (CID 135680358) is (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid is COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc(Cl)c1O.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid?
The InChIKey is LMNGJEJYOJNFNY-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H14ClNO4S/c1-24-14-8-10(7-12(19)17(14)23)6-11(9-16(21)22)18-20-13-4-2-3-5-15(13)25-18/h2-8,23H,9H2,1H3,(H,21,22)/b11-6+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid?
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid has a molecular weight of 375.83 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid is sourced from PubChem (CID 135680358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).