[3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate

C29H24N2O4S — CID 78254476

IUPAC[3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate
SMILESO=C1C(c2nc3ccccc3s2)=COC2CC(OC(=O)N(c3ccccc3)c3ccccc3)CCC12
InChIInChI=1S/C29H24N2O4S/c32-27-22-16-15-21(17-25(22)34-18-23(27)28-30-24-13-7-8-14-26(24)36-28)35-29(33)31(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,18,21-22,25H,15-17H2
InChIKeyHEFJRMOHKKMYGV-UHFFFAOYSA-N
MW496.59 g/mol
LogP6.75
Rot. Bonds4

About [3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate

[3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate (PubChem CID 78254476) has the molecular formula C29H24N2O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate
PubChem CID78254476
Molecular FormulaC29H24N2O4S
Molecular Weight496.59 g/mol
Exact Mass496.15
IUPAC Name[3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate
SMILESO=C1C(c2nc3ccccc3s2)=COC2CC(OC(=O)N(c3ccccc3)c3ccccc3)CCC12
InChIInChI=1S/C29H24N2O4S/c32-27-22-16-15-21(17-25(22)34-18-23(27)28-30-24-13-7-8-14-26(24)36-28)35-29(33)31(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,18,21-22,25H,15-17H2
InChIKeyHEFJRMOHKKMYGV-UHFFFAOYSA-N
XLogP6.75
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
CID 78247665
[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
CID 78229896
(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) morpholine-4-carboxylate
CID 78236544
7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 76845658
1-acetyl-N-(1,3-benzothiazol-2-yl)-N-phenylpiperidine-4-carboxamide
CID 9166952
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate
CID 78237959
1-(1,3-benzothiazol-2-yl)-1-phenylurea;dihydrochloride
CID 175170156
[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate
CID 78236551
[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate
CID 78236613
benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
CID 78221995
cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
CID 51674035
ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate
CID 78237666

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate (CID 78254476) is [3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate is O=C1C(c2nc3ccccc3s2)=COC2CC(OC(=O)N(c3ccccc3)c3ccccc3)CCC12.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate?
The InChIKey is HEFJRMOHKKMYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O4S/c32-27-22-16-15-21(17-25(22)34-18-23(27)28-30-24-13-7-8-14-26(24)36-28)35-29(33)31(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,18,21-22,25H,15-17H2.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate?
[3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate has a molecular weight of 496.59 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate is sourced from PubChem (CID 78254476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).