3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid

C21H21NO4S — CID 4822645

IUPAC3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid
SMILESCCCOc1cc(C=C(CC(=O)O)c2nc3ccccc3s2)ccc1OC
InChIInChI=1S/C21H21NO4S/c1-3-10-26-18-12-14(8-9-17(18)25-2)11-15(13-20(23)24)21-22-16-6-4-5-7-19(16)27-21/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,24)
InChIKeyNDRJGCPYZTZMPD-UHFFFAOYSA-N
MW383.47 g/mol
LogP5.11
Rot. Bonds8

About 3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid

3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid (PubChem CID 4822645) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid
PubChem CID4822645
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid
SMILESCCCOc1cc(C=C(CC(=O)O)c2nc3ccccc3s2)ccc1OC
InChIInChI=1S/C21H21NO4S/c1-3-10-26-18-12-14(8-9-17(18)25-2)11-15(13-20(23)24)21-22-16-6-4-5-7-19(16)27-21/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,24)
InChIKeyNDRJGCPYZTZMPD-UHFFFAOYSA-N
XLogP5.11
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid
CID 92945343
3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 3963879
(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-ethoxy-5-methoxyphenyl)but-3-enoic acid
CID 4812891
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate
CID 7991436
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 135680358
3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 4654751
3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
CID 3528888
(E)-4-(1,3-benzothiazol-2-yl)-5-[3-(difluoromethoxy)-4-methoxyphenyl]pent-4-enoic acid
CID 8866906
3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid
CID 4820166
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate
CID 7516007
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid
CID 92948902

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid (CID 4822645) is 3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid is CCCOc1cc(C=C(CC(=O)O)c2nc3ccccc3s2)ccc1OC.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid?
The InChIKey is NDRJGCPYZTZMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-3-10-26-18-12-14(8-9-17(18)25-2)11-15(13-20(23)24)21-22-16-6-4-5-7-19(16)27-21/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,24).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid?
3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid has a molecular weight of 383.47 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid is sourced from PubChem (CID 4822645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).