(3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate

C28H39ClNO5PS — CID 57198455

IUPAC(3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCOc1ccc(OP(=O)(O)Oc2ccccc2CN2C=CSC2)cc1Cl
InChIInChI=1S/C28H39ClNO5PS/c1-2-3-4-5-6-7-8-9-10-13-19-33-28-17-16-25(21-26(28)29)34-36(31,32)35-27-15-12-11-14-24(27)22-30-18-20-37-23-30/h11-12,14-18,20-21H,2-10,13,19,22-23H2,1H3,(H,31,32)
InChIKeyYZRZFDJFSNHHFG-UHFFFAOYSA-N
MW568.12 g/mol
LogP9.18
Rot. Bonds18

About (3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate

(3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate (PubChem CID 57198455) has the molecular formula C28H39ClNO5PS and a molecular weight of 568.12 g/mol. Its IUPAC name is (3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Name(3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
PubChem CID57198455
Molecular FormulaC28H39ClNO5PS
Molecular Weight568.12 g/mol
Exact Mass567.20
IUPAC Name(3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCOc1ccc(OP(=O)(O)Oc2ccccc2CN2C=CSC2)cc1Cl
InChIInChI=1S/C28H39ClNO5PS/c1-2-3-4-5-6-7-8-9-10-13-19-33-28-17-16-25(21-26(28)29)34-36(31,32)35-27-15-12-11-14-24(27)22-30-18-20-37-23-30/h11-12,14-18,20-21H,2-10,13,19,22-23H2,1H3,(H,31,32)
InChIKeyYZRZFDJFSNHHFG-UHFFFAOYSA-N
XLogP9.18
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.12
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57297568
(3-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57025870
(2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57309821
(7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57136777
[3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57078560
[3-(3-dodecoxy-2-methylphenoxy)-2-propoxypropyl] [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57171179
2-(2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173342287
(4-chlorophenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 56990706
1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
CID 57093431
N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343379
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 56999400
2-(3-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173343321

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate?
The IUPAC name of (3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate (CID 57198455) is (3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate.
What is the SMILES notation for (3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate?
The canonical SMILES for (3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate is CCCCCCCCCCCCOc1ccc(OP(=O)(O)Oc2ccccc2CN2C=CSC2)cc1Cl.
What is the InChIKey of (3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate?
The InChIKey is YZRZFDJFSNHHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClNO5PS/c1-2-3-4-5-6-7-8-9-10-13-19-33-28-17-16-25(21-26(28)29)34-36(31,32)35-27-15-12-11-14-24(27)22-30-18-20-37-23-30/h11-12,14-18,20-21H,2-10,13,19,22-23H2,1H3,(H,31,32).
What are the key properties of (3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate?
(3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate has a molecular weight of 568.12 g/mol, XLogP of 9.18, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 57198455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).