[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

C30H24N2O4S2 — CID 89205227

IUPAC[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
SMILESO=C(OC1=CC=C(c2nc3sc(-c4ccc(OC(=O)C5=CC=CCC5)cc4)nc3s2)CC1)C1=CC=CCC1
InChIInChI=1S/C30H24N2O4S2/c33-29(21-7-3-1-4-8-21)35-23-15-11-19(12-16-23)25-31-27-28(37-25)32-26(38-27)20-13-17-24(18-14-20)36-30(34)22-9-5-2-6-10-22/h1-3,5,7,9,11-13,15-17H,4,6,8,10,14,18H2
InChIKeyVGQVQFMSJMSLLD-UHFFFAOYSA-N
MW540.67 g/mol
LogP7.48
Rot. Bonds6

About [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

[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 (PubChem CID 89205227) has the molecular formula C30H24N2O4S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89205227
Molecular FormulaC30H24N2O4S2
Molecular Weight540.67 g/mol
Exact Mass540.12
IUPAC Name[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
SMILESO=C(OC1=CC=C(c2nc3sc(-c4ccc(OC(=O)C5=CC=CCC5)cc4)nc3s2)CC1)C1=CC=CCC1
InChIInChI=1S/C30H24N2O4S2/c33-29(21-7-3-1-4-8-21)35-23-15-11-19(12-16-23)25-31-27-28(37-25)32-26(38-27)20-13-17-24(18-14-20)36-30(34)22-9-5-2-6-10-22/h1-3,5,7,9,11-13,15-17H,4,6,8,10,14,18H2
InChIKeyVGQVQFMSJMSLLD-UHFFFAOYSA-N
XLogP7.48
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(OC1=CC=C(c2nc3sc(-c4ccc(OC(=O)C5=CC=CCC5)cc4)nc3s2)CC1)C1=CC=CCC1.
What is the InChIKey of [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?
The InChIKey is VGQVQFMSJMSLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O4S2/c33-29(21-7-3-1-4-8-21)35-23-15-11-19(12-16-23)25-31-27-28(37-25)32-26(38-27)20-13-17-24(18-14-20)36-30(34)22-9-5-2-6-10-22/h1-3,5,7,9,11-13,15-17H,4,6,8,10,14,18H2.
What are the key properties of [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?
[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 has a molecular weight of 540.67 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 89205227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).