2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole

C48H34N4S2 — CID 170047519

IUPAC2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole
SMILESC=C/C=C(\C=C)c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nc6ccccc6s5)cc4)nc(-c4ccc(C5=NC6C=CC=CC6S5)cc4)n3)cc2)cc1
InChIInChI=1S/C48H34N4S2/c1-3-9-31(4-2)32-14-16-33(17-15-32)34-18-20-35(21-19-34)42-30-43(36-22-26-38(27-23-36)47-51-40-10-5-7-12-44(40)53-47)50-46(49-42)37-24-28-39(29-25-37)48-52-41-11-6-8-13-45(41)54-48/h3-30,41,45H,1-2H2/b31-9+
InChIKeySVQYLCNXDVZHAX-LODFRUGASA-N
MW730.96 g/mol
LogP12.53
Rot. Bonds9

About 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole

2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole (PubChem CID 170047519) has the molecular formula C48H34N4S2 and a molecular weight of 730.96 g/mol. Its IUPAC name is 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole
PubChem CID170047519
Molecular FormulaC48H34N4S2
Molecular Weight730.96 g/mol
Exact Mass730.22
IUPAC Name2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole
SMILESC=C/C=C(\C=C)c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nc6ccccc6s5)cc4)nc(-c4ccc(C5=NC6C=CC=CC6S5)cc4)n3)cc2)cc1
InChIInChI=1S/C48H34N4S2/c1-3-9-31(4-2)32-14-16-33(17-15-32)34-18-20-35(21-19-34)42-30-43(36-22-26-38(27-23-36)47-51-40-10-5-7-12-44(40)53-47)50-46(49-42)37-24-28-39(29-25-37)48-52-41-11-6-8-13-45(41)54-48/h3-30,41,45H,1-2H2/b31-9+
InChIKeySVQYLCNXDVZHAX-LODFRUGASA-N
XLogP12.53
TPSA51.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.96
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole with MolForge

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Related Compounds

6-[(1,3-benzothiazol-2-ylthio)methyl]-N-(4-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 1613531
4-Benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine
CID 10543311
4-Cyclohexyl-2-phenylthieno[3,2-d]pyrimidine
CID 24747734
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine
CID 123328670
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine
CID 127035732
N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 139208747
2-butyl-N-[(4-phenylphenyl)methyl]thieno[3,2-d]pyrimidin-4-amine
CID 10690761
2-{[(1,3-Benzothiazol-2-ylsulfanyl)methyl]sulfanyl}-4-methyl-5,6,7,8-tetrahydroquinazoline
CID 2005690
N-allyl-N-[6-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]benzo[d]thiazol-2-amine
CID 129841743
4-[4-(1,3-Benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 2796173
4-Fluorophenyl 2-phenylthieno[3,2-d]pyrimidin-4-yl sulfide
CID 3700373
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine
CID 90979978

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole (CID 170047519) is 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole is C=C/C=C(\C=C)c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nc6ccccc6s5)cc4)nc(-c4ccc(C5=NC6C=CC=CC6S5)cc4)n3)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole?
The InChIKey is SVQYLCNXDVZHAX-LODFRUGASA-N. The full InChI is InChI=1S/C48H34N4S2/c1-3-9-31(4-2)32-14-16-33(17-15-32)34-18-20-35(21-19-34)42-30-43(36-22-26-38(27-23-36)47-51-40-10-5-7-12-44(40)53-47)50-46(49-42)37-24-28-39(29-25-37)48-52-41-11-6-8-13-45(41)54-48/h3-30,41,45H,1-2H2/b31-9+.
What are the key properties of 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole?
2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole has a molecular weight of 730.96 g/mol, XLogP of 12.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 170047519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).