2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole

C29H20N2OS2 — CID 56641875

IUPAC2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C29H20N2OS2/c1-32-21-17-15-20(16-18-21)27-28(34-29-31-24-13-7-8-14-25(24)33-29)26(19-9-3-2-4-10-19)22-11-5-6-12-23(22)30-27/h2-18H,1H3
InChIKeyULROBHCRXDRXKS-UHFFFAOYSA-N
MW476.63 g/mol
LogP8.34
Rot. Bonds5

About 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole

2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole (PubChem CID 56641875) has the molecular formula C29H20N2OS2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole
PubChem CID56641875
Molecular FormulaC29H20N2OS2
Molecular Weight476.63 g/mol
Exact Mass476.10
IUPAC Name2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C29H20N2OS2/c1-32-21-17-15-20(16-18-21)27-28(34-29-31-24-13-7-8-14-25(24)33-29)26(19-9-3-2-4-10-19)22-11-5-6-12-23(22)30-27/h2-18H,1H3
InChIKeyULROBHCRXDRXKS-UHFFFAOYSA-N
XLogP8.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methoxyphenyl)benzothiazole
CID 95753
2-{4-[2-(Piperidin-1-yl)ethyl]phenoxy}-1,3-benzothiazole
CID 11427736
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
1-[(1,3-Benzothiazol-2-ylthio)acetyl]-6-methoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline
CID 2918857
2-{[(2-Methyl-1,3-Benzothiazol-5-Yl)oxy]methyl}quinoline
CID 73659153
Sodium 4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-[4-(quinolin-2-ylmethoxy)phenyl]pentanoate
CID 44341047
4-(1,3-Benzothiazol-2-ylsulfanyl)-6-methoxy-2-methylquinoline
CID 224687
2-((2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzyl)thio)benzo[d]thiazole hydrochloride
CID 2902755
N-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 60150405
N-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 70687679
N-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 70696041
N-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 70696042

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole (CID 56641875) is 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole is COc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
The InChIKey is ULROBHCRXDRXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2OS2/c1-32-21-17-15-20(16-18-21)27-28(34-29-31-24-13-7-8-14-25(24)33-29)26(19-9-3-2-4-10-19)22-11-5-6-12-23(22)30-27/h2-18H,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole has a molecular weight of 476.63 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 56641875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).