2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole

C23H21N5OS — CID 139773591

IUPAC2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole
SMILESCCCc1csc(C#Cc2cccc(-c3nnn(Cc4ccc(OC)cc4)n3)c2)n1
InChIInChI=1S/C23H21N5OS/c1-3-5-20-16-30-22(24-20)13-10-17-6-4-7-19(14-17)23-25-27-28(26-23)15-18-8-11-21(29-2)12-9-18/h4,6-9,11-12,14,16H,3,5,15H2,1-2H3
InChIKeyYBLSWPXOSYTLLE-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.21
Rot. Bonds6

About 2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole

2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole (PubChem CID 139773591) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole
PubChem CID139773591
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole
SMILESCCCc1csc(C#Cc2cccc(-c3nnn(Cc4ccc(OC)cc4)n3)c2)n1
InChIInChI=1S/C23H21N5OS/c1-3-5-20-16-30-22(24-20)13-10-17-6-4-7-19(14-17)23-25-27-28(26-23)15-18-8-11-21(29-2)12-9-18/h4,6-9,11-12,14,16H,3,5,15H2,1-2H3
InChIKeyYBLSWPXOSYTLLE-UHFFFAOYSA-N
XLogP4.21
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-5-methyl-4-propan-2-yl-1,3-thiazole
CID 139773609
5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139773547
methyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate
CID 139773966
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine
CID 139774002
2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid
CID 139773726
5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole
CID 139773678
2-[2-[2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propan-2-yl-1,3-thiazole
CID 139773531
5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139773840
4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid
CID 68979337
ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate
CID 139773746
2-(3-methoxyphenyl)-4-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-1,3-thiazole
CID 46582916
5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one
CID 139773867

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole?
The IUPAC name of 2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole (CID 139773591) is 2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole.
What is the SMILES notation for 2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole?
The canonical SMILES for 2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole is CCCc1csc(C#Cc2cccc(-c3nnn(Cc4ccc(OC)cc4)n3)c2)n1.
What is the InChIKey of 2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole?
The InChIKey is YBLSWPXOSYTLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-3-5-20-16-30-22(24-20)13-10-17-6-4-7-19(14-17)23-25-27-28(26-23)15-18-8-11-21(29-2)12-9-18/h4,6-9,11-12,14,16H,3,5,15H2,1-2H3.
What are the key properties of 2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole?
2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole has a molecular weight of 415.52 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole is sourced from PubChem (CID 139773591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).