8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one

C24H22N2O4S — CID 66835077

IUPAC8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(OCC(O)CO)ccc2C(=O)c2c1[nH]c1cc(-c3cncs3)ccc21
InChIInChI=1S/C24H22N2O4S/c1-24(2)18-8-15(30-11-14(28)10-27)4-6-16(18)22(29)21-17-5-3-13(20-9-25-12-31-20)7-19(17)26-23(21)24/h3-9,12,14,26-28H,10-11H2,1-2H3
InChIKeyYRSJNKSNIKJCKR-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.89
Rot. Bonds5

About 8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one

8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one (PubChem CID 66835077) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one
PubChem CID66835077
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(OCC(O)CO)ccc2C(=O)c2c1[nH]c1cc(-c3cncs3)ccc21
InChIInChI=1S/C24H22N2O4S/c1-24(2)18-8-15(30-11-14(28)10-27)4-6-16(18)22(29)21-17-5-3-13(20-9-25-12-31-20)7-19(17)26-23(21)24/h3-9,12,14,26-28H,10-11H2,1-2H3
InChIKeyYRSJNKSNIKJCKR-UHFFFAOYSA-N
XLogP3.89
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one?
The IUPAC name of 8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one (CID 66835077) is 8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one is CC1(C)c2cc(OCC(O)CO)ccc2C(=O)c2c1[nH]c1cc(-c3cncs3)ccc21.
What is the InChIKey of 8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one?
The InChIKey is YRSJNKSNIKJCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-24(2)18-8-15(30-11-14(28)10-27)4-6-16(18)22(29)21-17-5-3-13(20-9-25-12-31-20)7-19(17)26-23(21)24/h3-9,12,14,26-28H,10-11H2,1-2H3.
What are the key properties of 8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one?
8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one has a molecular weight of 434.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 66835077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).