(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid

C27H23NO5S — CID 6081607

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid
SMILESCOC(=O)c1ccc(COc2ccc(/C=C(\CCC(=O)O)c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C27H23NO5S/c1-32-27(31)20-10-6-19(7-11-20)17-33-22-13-8-18(9-14-22)16-21(12-15-25(29)30)26-28-23-4-2-3-5-24(23)34-26/h2-11,13-14,16H,12,15,17H2,1H3,(H,29,30)/b21-16+
InChIKeyKPUBVNLDWYJCGU-LTGZKZEYSA-N
MW473.55 g/mol
LogP6.07
Rot. Bonds9

About (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid

(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid (PubChem CID 6081607) has the molecular formula C27H23NO5S and a molecular weight of 473.55 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid
PubChem CID6081607
Molecular FormulaC27H23NO5S
Molecular Weight473.55 g/mol
Exact Mass473.13
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid
SMILESCOC(=O)c1ccc(COc2ccc(/C=C(\CCC(=O)O)c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C27H23NO5S/c1-32-27(31)20-10-6-19(7-11-20)17-33-22-13-8-18(9-14-22)16-21(12-15-25(29)30)26-28-23-4-2-3-5-24(23)34-26/h2-11,13-14,16H,12,15,17H2,1H3,(H,29,30)/b21-16+
InChIKeyKPUBVNLDWYJCGU-LTGZKZEYSA-N
XLogP6.07
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid with MolForge

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate
CID 7810356
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid
CID 8933180
4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid
CID 3974081
(Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid
CID 92945343
(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-(4-hydroxyphenyl)pent-4-enoate
CID 135750834
methyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 4025965
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid
CID 92948902
4-(1,3-benzothiazol-2-yl)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)pent-4-enoic acid
CID 4035226
(E)-4-(1,3-benzothiazol-2-yl)-5-[3-(difluoromethoxy)-4-methoxyphenyl]pent-4-enoic acid
CID 8866906
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 75409599
4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
CID 4788989

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid (CID 6081607) is (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid is COC(=O)c1ccc(COc2ccc(/C=C(\CCC(=O)O)c3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid?
The InChIKey is KPUBVNLDWYJCGU-LTGZKZEYSA-N. The full InChI is InChI=1S/C27H23NO5S/c1-32-27(31)20-10-6-19(7-11-20)17-33-22-13-8-18(9-14-22)16-21(12-15-25(29)30)26-28-23-4-2-3-5-24(23)34-26/h2-11,13-14,16H,12,15,17H2,1H3,(H,29,30)/b21-16+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid?
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid has a molecular weight of 473.55 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid is sourced from PubChem (CID 6081607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).