(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C26H25Cl2FN2O4S — CID 23119106

IUPAC(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESCCCOCCCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F
InChIInChI=1S/C26H25Cl2FN2O4S/c1-3-9-35-10-5-7-16-6-4-8-18(23(16)29)22-14-36-26(30-22)31-24(32)17-12-20(27)19(21(28)13-17)11-15(2)25(33)34/h4,6,8,11-14H,3,5,7,9-10H2,1-2H3,(H,33,34)(H,30,31,32)/b15-11+
InChIKeyNVVHPFWBXZLZJD-RVDMUPIBSA-N
MW551.47 g/mol
LogP7.36
Rot. Bonds11

About (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119106) has the molecular formula C26H25Cl2FN2O4S and a molecular weight of 551.47 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID23119106
Molecular FormulaC26H25Cl2FN2O4S
Molecular Weight551.47 g/mol
Exact Mass550.09
IUPAC Name(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESCCCOCCCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F
InChIInChI=1S/C26H25Cl2FN2O4S/c1-3-9-35-10-5-7-16-6-4-8-18(23(16)29)22-14-36-26(30-22)31-24(32)17-12-20(27)19(21(28)13-17)11-15(2)25(33)34/h4,6,8,11-14H,3,5,7,9-10H2,1-2H3,(H,33,34)(H,30,31,32)/b15-11+
InChIKeyNVVHPFWBXZLZJD-RVDMUPIBSA-N
XLogP7.36
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.47
LogP ≤ 57.36
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119106) is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCOCCCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F.
What is the InChIKey of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is NVVHPFWBXZLZJD-RVDMUPIBSA-N. The full InChI is InChI=1S/C26H25Cl2FN2O4S/c1-3-9-35-10-5-7-16-6-4-8-18(23(16)29)22-14-36-26(30-22)31-24(32)17-12-20(27)19(21(28)13-17)11-15(2)25(33)34/h4,6,8,11-14H,3,5,7,9-10H2,1-2H3,(H,33,34)(H,30,31,32)/b15-11+.
What are the key properties of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 551.47 g/mol, XLogP of 7.36, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).