[4-[5-[4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate

C32H22N2O4S2 — CID 168764532

IUPAC[4-[5-[4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(-c3nc4sc(-c5ccc(OC(=O)c6ccc(C)cc6)cc5)nc4s3)cc2)cc1
InChIInChI=1S/C32H22N2O4S2/c1-19-3-7-23(8-4-19)31(35)37-25-15-11-21(12-16-25)27-33-29-30(39-27)34-28(40-29)22-13-17-26(18-14-22)38-32(36)24-9-5-20(2)6-10-24/h3-18H,1-2H3
InChIKeyUHFMKYHLTRJVOZ-UHFFFAOYSA-N
MW562.67 g/mol
LogP8.14
Rot. Bonds6

About [4-[5-[4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate

[4-[5-[4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate (PubChem CID 168764532) has the molecular formula C32H22N2O4S2 and a molecular weight of 562.67 g/mol. Its IUPAC name is [4-[5-[4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[5-[4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate
PubChem CID168764532
Molecular FormulaC32H22N2O4S2
Molecular Weight562.67 g/mol
Exact Mass562.10
IUPAC Name[4-[5-[4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(-c3nc4sc(-c5ccc(OC(=O)c6ccc(C)cc6)cc5)nc4s3)cc2)cc1
InChIInChI=1S/C32H22N2O4S2/c1-19-3-7-23(8-4-19)31(35)37-25-15-11-21(12-16-25)27-33-29-30(39-27)34-28(40-29)22-13-17-26(18-14-22)38-32(36)24-9-5-20(2)6-10-24/h3-18H,1-2H3
InChIKeyUHFMKYHLTRJVOZ-UHFFFAOYSA-N
XLogP8.14
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 4,4'-(thiazolo[5,4-d]thiazole-2,5-diylbis(4-((2-decyltetradecyl)oxy)thiophene-5,2-diyl))dibenzoate
CID 176509211
Phenyl 4-[5-(4-phenoxycarbonylphenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]benzoate
CID 57745614
[4-[5-(4-Benzoyloxyphenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] benzoate
CID 57745631
2,5-Bis(4-phenoxyphenyl)thiazolo[5,4-d]thiazole
CID 57745632
[4-[5-(4-Acetyloxyphenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] acetate
CID 57745658
Methyl 4-[5-(4-methoxycarbonylphenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]benzoate
CID 57745662
[4-[5-[4-(Cyclohexa-1,3-diene-1-carbonyloxy)phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]cyclohexa-1,3-dien-1-yl] cyclohexa-1,3-diene-1-carboxylate
CID 89205227
[2-(Hydroxymethyl)-4-[5-[3-methoxy-4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate
CID 153499293
[4-[5-[4-(4,4-Dimethylcyclohexa-1,5-diene-1-carbonyl)oxyphenyl]-2,3-dihydro-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate
CID 156149648
[2-(Hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 167339410
(3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]chromene-2,4-dione
CID 168735865
(3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione
CID 168736120

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[5-[4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate (CID 168764532) is [4-[5-[4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[5-[4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[5-[4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(-c3nc4sc(-c5ccc(OC(=O)c6ccc(C)cc6)cc5)nc4s3)cc2)cc1.
What is the InChIKey of [4-[5-[4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate?
The InChIKey is UHFMKYHLTRJVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O4S2/c1-19-3-7-23(8-4-19)31(35)37-25-15-11-21(12-16-25)27-33-29-30(39-27)34-28(40-29)22-13-17-26(18-14-22)38-32(36)24-9-5-20(2)6-10-24/h3-18H,1-2H3.
What are the key properties of [4-[5-[4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate?
[4-[5-[4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate has a molecular weight of 562.67 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 168764532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).