2-cyclohexa-2,4-dien-1-yl-8-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-1,2,7a,11a-tetrahydronaphtho[1,2-e][1,3]benzothiazole

C37H31N3S — CID 167045794

IUPAC2-cyclohexa-2,4-dien-1-yl-8-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-1,2,7a,11a-tetrahydronaphtho[1,2-e][1,3]benzothiazole
SMILESC1=CCC(C2Nc3c(ccc4c3C3C=CC=C(C5N=C(c6ccccc6)C=C(c6ccccc6)N5)C3C=C4)S2)C=C1
InChIInChI=1S/C37H31N3S/c1-4-11-24(12-5-1)31-23-32(25-13-6-2-7-14-25)39-36(38-31)30-18-10-17-29-28(30)21-19-26-20-22-33-35(34(26)29)40-37(41-33)27-15-8-3-9-16-27/h1-15,17-23,27-29,36-38,40H,16H2
InChIKeyBHSSAXNAWOJYTB-UHFFFAOYSA-N
MW549.74 g/mol
LogP8.35
Rot. Bonds4

About 2-cyclohexa-2,4-dien-1-yl-8-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-1,2,7a,11a-tetrahydronaphtho[1,2-e][1,3]benzothiazole

2-cyclohexa-2,4-dien-1-yl-8-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-1,2,7a,11a-tetrahydronaphtho[1,2-e][1,3]benzothiazole (PubChem CID 167045794) has the molecular formula C37H31N3S and a molecular weight of 549.74 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-8-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-1,2,7a,11a-tetrahydronaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-8-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-1,2,7a,11a-tetrahydronaphtho[1,2-e][1,3]benzothiazole
PubChem CID167045794
Molecular FormulaC37H31N3S
Molecular Weight549.74 g/mol
Exact Mass549.22
IUPAC Name2-cyclohexa-2,4-dien-1-yl-8-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-1,2,7a,11a-tetrahydronaphtho[1,2-e][1,3]benzothiazole
SMILESC1=CCC(C2Nc3c(ccc4c3C3C=CC=C(C5N=C(c6ccccc6)C=C(c6ccccc6)N5)C3C=C4)S2)C=C1
InChIInChI=1S/C37H31N3S/c1-4-11-24(12-5-1)31-23-32(25-13-6-2-7-14-25)39-36(38-31)30-18-10-17-29-28(30)21-19-26-20-22-33-35(34(26)29)40-37(41-33)27-15-8-3-9-16-27/h1-15,17-23,27-29,36-38,40H,16H2
InChIKeyBHSSAXNAWOJYTB-UHFFFAOYSA-N
XLogP8.35
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-8-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-1,2,7a,11a-tetrahydronaphtho[1,2-e][1,3]benzothiazole?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-8-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-1,2,7a,11a-tetrahydronaphtho[1,2-e][1,3]benzothiazole (CID 167045794) is 2-cyclohexa-2,4-dien-1-yl-8-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-1,2,7a,11a-tetrahydronaphtho[1,2-e][1,3]benzothiazole.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-8-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-1,2,7a,11a-tetrahydronaphtho[1,2-e][1,3]benzothiazole?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-8-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-1,2,7a,11a-tetrahydronaphtho[1,2-e][1,3]benzothiazole is C1=CCC(C2Nc3c(ccc4c3C3C=CC=C(C5N=C(c6ccccc6)C=C(c6ccccc6)N5)C3C=C4)S2)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-8-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-1,2,7a,11a-tetrahydronaphtho[1,2-e][1,3]benzothiazole?
The InChIKey is BHSSAXNAWOJYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N3S/c1-4-11-24(12-5-1)31-23-32(25-13-6-2-7-14-25)39-36(38-31)30-18-10-17-29-28(30)21-19-26-20-22-33-35(34(26)29)40-37(41-33)27-15-8-3-9-16-27/h1-15,17-23,27-29,36-38,40H,16H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-8-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-1,2,7a,11a-tetrahydronaphtho[1,2-e][1,3]benzothiazole?
2-cyclohexa-2,4-dien-1-yl-8-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-1,2,7a,11a-tetrahydronaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 549.74 g/mol, XLogP of 8.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-8-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-1,2,7a,11a-tetrahydronaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 167045794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).