N-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide

C26H17BrN2O2S — CID 139237489

IUPACN-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide
SMILESCc1ccc(C(=O)/N=c2\sc(C(=O)c3ccc(Br)cc3)c3c4ccccc4ccn23)cc1
InChIInChI=1S/C26H17BrN2O2S/c1-16-6-8-19(9-7-16)25(31)28-26-29-15-14-17-4-2-3-5-21(17)22(29)24(32-26)23(30)18-10-12-20(27)13-11-18/h2-15H,1H3/b28-26-
InChIKeyMTLFWGFLSIGFOJ-SGEDCAFJSA-N
MW501.41 g/mol
LogP6.20
Rot. Bonds3

About N-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide

N-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide (PubChem CID 139237489) has the molecular formula C26H17BrN2O2S and a molecular weight of 501.41 g/mol. Its IUPAC name is N-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide
PubChem CID139237489
Molecular FormulaC26H17BrN2O2S
Molecular Weight501.41 g/mol
Exact Mass500.02
IUPAC NameN-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide
SMILESCc1ccc(C(=O)/N=c2\sc(C(=O)c3ccc(Br)cc3)c3c4ccccc4ccn23)cc1
InChIInChI=1S/C26H17BrN2O2S/c1-16-6-8-19(9-7-16)25(31)28-26-29-15-14-17-4-2-3-5-21(17)22(29)24(32-26)23(30)18-10-12-20(27)13-11-18/h2-15H,1H3/b28-26-
InChIKeyMTLFWGFLSIGFOJ-SGEDCAFJSA-N
XLogP6.20
TPSA50.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide with MolForge

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Related Compounds

4-methyl-N-[3-(4-nitrobenzoyl)-[1,3]thiazolo[3,4-a]quinolin-1-ylidene]benzamide
CID 139237492
(4-bromophenyl)-(2-methylnaphthalen-1-yl)methanone
CID 81430357
4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 43939041
[1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone
CID 1050632
4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885763
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate
CID 3656042
N-[4,5-bis(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-bromobenzamide
CID 126204701
4-methyl-N-[3-(2H-tetrazol-5-ylmethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 142713341
[1-[2-(4-bromobenzoyl)naphthalen-1-yl]naphthalen-2-yl]-(4-bromophenyl)methanone
CID 3948314
dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
CID 44612861
[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate
CID 142713499

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide?
The IUPAC name of N-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide (CID 139237489) is N-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide.
What is the SMILES notation for N-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide?
The canonical SMILES for N-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide is Cc1ccc(C(=O)/N=c2\sc(C(=O)c3ccc(Br)cc3)c3c4ccccc4ccn23)cc1.
What is the InChIKey of N-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide?
The InChIKey is MTLFWGFLSIGFOJ-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H17BrN2O2S/c1-16-6-8-19(9-7-16)25(31)28-26-29-15-14-17-4-2-3-5-21(17)22(29)24(32-26)23(30)18-10-12-20(27)13-11-18/h2-15H,1H3/b28-26-.
What are the key properties of N-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide?
N-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide has a molecular weight of 501.41 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide is sourced from PubChem (CID 139237489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).