CID 69067225

C26H24Cl2FNNa2O4S — CID 69067225

IUPAC—
SMILESCCCOCCCc1cccc(-c2csc(C(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)n2)c1F.[Na].[Na]
InChIInChI=1S/C26H24Cl2FNO4S.2Na/c1-3-9-34-10-5-7-16-6-4-8-18(23(16)29)22-14-35-25(30-22)24(31)17-12-20(27)19(21(28)13-17)11-15(2)26(32)33;;/h4,6,8,11-14H,3,5,7,9-10H2,1-2H3,(H,32,33);;
InChIKeySSHYTBSBEVLSND-UHFFFAOYSA-N
MW582.43 g/mol
LogP6.57
Rot. Bonds11

About CID 69067225

CID 69067225 (PubChem CID 69067225) has the molecular formula C26H24Cl2FNNa2O4S and a molecular weight of 582.43 g/mol.

Molecular Properties

Compound NameCID 69067225
PubChem CID69067225
Molecular FormulaC26H24Cl2FNNa2O4S
Molecular Weight582.43 g/mol
Exact Mass581.06
IUPAC Name—
SMILESCCCOCCCc1cccc(-c2csc(C(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)n2)c1F.[Na].[Na]
InChIInChI=1S/C26H24Cl2FNO4S.2Na/c1-3-9-34-10-5-7-16-6-4-8-18(23(16)29)22-14-35-25(30-22)24(31)17-12-20(27)19(21(28)13-17)11-15(2)26(32)33;;/h4,6,8,11-14H,3,5,7,9-10H2,1-2H3,(H,32,33);;
InChIKeySSHYTBSBEVLSND-UHFFFAOYSA-N
XLogP6.57
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.43
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 69067225 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;(E)-3-[2,6-dichloro-4-[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid;hydride
CID 173135056
(E)-3-[2,6-dichloro-4-[4-[3-[3-(2-ethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid
CID 23119458
(E)-3-[2,6-dichloro-4-[[4-[3-[2-(2-ethoxyethoxy)ethoxymethyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119518
3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)propyl]-2-fluorophenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 74018351
3-[2,6-difluoro-4-[[4-[2-fluoro-3-(pentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 74018343
(E)-3-[4-[[4-[3-(butoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
CID 23119056
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-4-pentoxybutyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119350
3-[2,6-dichloro-4-[[4-[3-(2,2-dimethyl-1-propoxypropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 74018189
(E)-3-[2,6-dichloro-4-[[4-[3-(heptoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119137
(E)-3-[4-[[4-[3-(1-butoxy-2,2-dimethylpropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
CID 23119064
(Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
CID 87681707
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-pentoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119209

Frequently Asked Questions

What is the IUPAC name of CID 69067225?
The IUPAC name of CID 69067225 (CID 69067225) is not available.
What is the SMILES notation for CID 69067225?
The canonical SMILES for CID 69067225 is CCCOCCCc1cccc(-c2csc(C(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)n2)c1F.[Na].[Na].
What is the InChIKey of CID 69067225?
The InChIKey is SSHYTBSBEVLSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2FNO4S.2Na/c1-3-9-34-10-5-7-16-6-4-8-18(23(16)29)22-14-35-25(30-22)24(31)17-12-20(27)19(21(28)13-17)11-15(2)26(32)33;;/h4,6,8,11-14H,3,5,7,9-10H2,1-2H3,(H,32,33);;.
What are the key properties of CID 69067225?
CID 69067225 has a molecular weight of 582.43 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69067225 is sourced from PubChem (CID 69067225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).