2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C30H24N4O3S — CID 2887835

IUPAC2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4c[nH]c5ccccc45)c(=O)n32)c1
InChIInChI=1S/C30H24N4O3S/c1-18-26(28(35)33-21-10-4-3-5-11-21)27(19-9-8-12-22(15-19)37-2)34-29(36)25(38-30(34)32-18)16-20-17-31-24-14-7-6-13-23(20)24/h3-17,27,31H,1-2H3,(H,33,35)
InChIKeyRTMWVTVDAIPXBF-UHFFFAOYSA-N
MW520.61 g/mol
LogP4.36
Rot. Bonds5

About 2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 2887835) has the molecular formula C30H24N4O3S and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID2887835
Molecular FormulaC30H24N4O3S
Molecular Weight520.61 g/mol
Exact Mass520.16
IUPAC Name2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4c[nH]c5ccccc45)c(=O)n32)c1
InChIInChI=1S/C30H24N4O3S/c1-18-26(28(35)33-21-10-4-3-5-11-21)27(19-9-8-12-22(15-19)37-2)34-29(36)25(38-30(34)32-18)16-20-17-31-24-14-7-6-13-23(20)24/h3-17,27,31H,1-2H3,(H,33,35)
InChIKeyRTMWVTVDAIPXBF-UHFFFAOYSA-N
XLogP4.36
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 2887835) is 2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4c[nH]c5ccccc45)c(=O)n32)c1.
What is the InChIKey of 2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is RTMWVTVDAIPXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O3S/c1-18-26(28(35)33-21-10-4-3-5-11-21)27(19-9-8-12-22(15-19)37-2)34-29(36)25(38-30(34)32-18)16-20-17-31-24-14-7-6-13-23(20)24/h3-17,27,31H,1-2H3,(H,33,35).
What are the key properties of 2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 2887835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).