(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate

C19H16NO4S- — CID 7515766

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate
SMILESCOc1cc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc(OC)c1
InChIInChI=1S/C19H17NO4S/c1-23-14-8-12(9-15(11-14)24-2)7-13(10-18(21)22)19-20-16-5-3-4-6-17(16)25-19/h3-9,11H,10H2,1-2H3,(H,21,22)/p-1/b13-7+
InChIKeyLYAKMTRKURAEPO-NTUHNPAUSA-M
MW354.41 g/mol
LogP2.99
Rot. Bonds6

About (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate

(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate (PubChem CID 7515766) has the molecular formula C19H16NO4S- and a molecular weight of 354.41 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate
PubChem CID7515766
Molecular FormulaC19H16NO4S-
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate
SMILESCOc1cc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc(OC)c1
InChIInChI=1S/C19H17NO4S/c1-23-14-8-12(9-15(11-14)24-2)7-13(10-18(21)22)19-20-16-5-3-4-6-17(16)25-19/h3-9,11H,10H2,1-2H3,(H,21,22)/p-1/b13-7+
InChIKeyLYAKMTRKURAEPO-NTUHNPAUSA-M
XLogP2.99
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate
CID 7810356
(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-(4-nitrophenyl)but-3-enoate
CID 7062478
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
(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-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 135680358
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid
CID 135691156
(E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate
CID 7970844
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate
CID 7991436
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate
CID 135750834
3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
CID 3528888

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate (CID 7515766) is (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate is COc1cc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc(OC)c1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate?
The InChIKey is LYAKMTRKURAEPO-NTUHNPAUSA-M. The full InChI is InChI=1S/C19H17NO4S/c1-23-14-8-12(9-15(11-14)24-2)7-13(10-18(21)22)19-20-16-5-3-4-6-17(16)25-19/h3-9,11H,10H2,1-2H3,(H,21,22)/p-1/b13-7+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate?
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate has a molecular weight of 354.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate is sourced from PubChem (CID 7515766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).