(E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[[pyrimidin-2-yl(1,3-thiazol-4-yl)methyl]amino]phenyl]pent-4-enoic acid

C26H21Cl2N5O3S — CID 66912029

IUPAC(E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[[pyrimidin-2-yl(1,3-thiazol-4-yl)methyl]amino]phenyl]pent-4-enoic acid
SMILESO=C(NC(C/C=C/c1ccc(NC(c2cscn2)c2ncccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H21Cl2N5O3S/c27-18-5-2-6-19(28)22(18)25(34)33-20(26(35)36)7-1-4-16-8-10-17(11-9-16)32-23(21-14-37-15-31-21)24-29-12-3-13-30-24/h1-6,8-15,20,23,32H,7H2,(H,33,34)(H,35,36)/b4-1+
InChIKeyVOAZAKJWKZTQEE-DAFODLJHSA-N
MW554.46 g/mol
LogP5.73
Rot. Bonds10

About (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[[pyrimidin-2-yl(1,3-thiazol-4-yl)methyl]amino]phenyl]pent-4-enoic acid

(E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[[pyrimidin-2-yl(1,3-thiazol-4-yl)methyl]amino]phenyl]pent-4-enoic acid (PubChem CID 66912029) has the molecular formula C26H21Cl2N5O3S and a molecular weight of 554.46 g/mol. Its IUPAC name is (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[[pyrimidin-2-yl(1,3-thiazol-4-yl)methyl]amino]phenyl]pent-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[[pyrimidin-2-yl(1,3-thiazol-4-yl)methyl]amino]phenyl]pent-4-enoic acid
PubChem CID66912029
Molecular FormulaC26H21Cl2N5O3S
Molecular Weight554.46 g/mol
Exact Mass553.07
IUPAC Name(E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[[pyrimidin-2-yl(1,3-thiazol-4-yl)methyl]amino]phenyl]pent-4-enoic acid
SMILESO=C(NC(C/C=C/c1ccc(NC(c2cscn2)c2ncccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H21Cl2N5O3S/c27-18-5-2-6-19(28)22(18)25(34)33-20(26(35)36)7-1-4-16-8-10-17(11-9-16)32-23(21-14-37-15-31-21)24-29-12-3-13-30-24/h1-6,8-15,20,23,32H,7H2,(H,33,34)(H,35,36)/b4-1+
InChIKeyVOAZAKJWKZTQEE-DAFODLJHSA-N
XLogP5.73
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid
CID 66912013
2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
CID 66911929
2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid
CID 66911988
methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate
CID 66912040
sodium (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[propan-2-yl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
CID 23715734
sodium 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
CID 69378684
2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide
CID 141149661
sodium;2-[(2,6-dichlorobenzoyl)amino]-5-[4-(4-methoxyoxepan-4-yl)phenyl]pent-4-enoic acid;hydride
CID 173031163
5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-difluorobenzoyl)amino]pent-4-enoic acid
CID 66912076
(E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]-N-ethenyl-1-oxopent-4-en-1-amine oxide
CID 163799879
methyl (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-(1-methoxybutan-2-yloxy)phenyl]pent-4-enoate
CID 24759070
2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid
CID 70312966

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[[pyrimidin-2-yl(1,3-thiazol-4-yl)methyl]amino]phenyl]pent-4-enoic acid?
The IUPAC name of (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[[pyrimidin-2-yl(1,3-thiazol-4-yl)methyl]amino]phenyl]pent-4-enoic acid (CID 66912029) is (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[[pyrimidin-2-yl(1,3-thiazol-4-yl)methyl]amino]phenyl]pent-4-enoic acid.
What is the SMILES notation for (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[[pyrimidin-2-yl(1,3-thiazol-4-yl)methyl]amino]phenyl]pent-4-enoic acid?
The canonical SMILES for (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[[pyrimidin-2-yl(1,3-thiazol-4-yl)methyl]amino]phenyl]pent-4-enoic acid is O=C(NC(C/C=C/c1ccc(NC(c2cscn2)c2ncccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[[pyrimidin-2-yl(1,3-thiazol-4-yl)methyl]amino]phenyl]pent-4-enoic acid?
The InChIKey is VOAZAKJWKZTQEE-DAFODLJHSA-N. The full InChI is InChI=1S/C26H21Cl2N5O3S/c27-18-5-2-6-19(28)22(18)25(34)33-20(26(35)36)7-1-4-16-8-10-17(11-9-16)32-23(21-14-37-15-31-21)24-29-12-3-13-30-24/h1-6,8-15,20,23,32H,7H2,(H,33,34)(H,35,36)/b4-1+.
What are the key properties of (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[[pyrimidin-2-yl(1,3-thiazol-4-yl)methyl]amino]phenyl]pent-4-enoic acid?
(E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[[pyrimidin-2-yl(1,3-thiazol-4-yl)methyl]amino]phenyl]pent-4-enoic acid has a molecular weight of 554.46 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[[pyrimidin-2-yl(1,3-thiazol-4-yl)methyl]amino]phenyl]pent-4-enoic acid is sourced from PubChem (CID 66912029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).