N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C19H19ClN6O4S — CID 43938464

IUPACN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCOCCn1/c(=N/C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2cc(Cl)ccc21
InChIInChI=1S/C19H19ClN6O4S/c1-23-16-15(17(28)24(2)19(23)29)25(10-21-16)9-14(27)22-18-26(6-7-30-3)12-5-4-11(20)8-13(12)31-18/h4-5,8,10H,6-7,9H2,1-3H3/b22-18-
InChIKeyBRUKSHOBDRWLNG-PYCFMQQDSA-N
MW462.92 g/mol
LogP0.88
Rot. Bonds5

About N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 43938464) has the molecular formula C19H19ClN6O4S and a molecular weight of 462.92 g/mol. Its IUPAC name is N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID43938464
Molecular FormulaC19H19ClN6O4S
Molecular Weight462.92 g/mol
Exact Mass462.09
IUPAC NameN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCOCCn1/c(=N/C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2cc(Cl)ccc21
InChIInChI=1S/C19H19ClN6O4S/c1-23-16-15(17(28)24(2)19(23)29)25(10-21-16)9-14(27)22-18-26(6-7-30-3)12-5-4-11(20)8-13(12)31-18/h4-5,8,10H,6-7,9H2,1-3H3/b22-18-
InChIKeyBRUKSHOBDRWLNG-PYCFMQQDSA-N
XLogP0.88
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 43938437
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943232
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945790
methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941372
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945925
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 3618878
ethyl 2-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 43979662
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43980450
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 43978618
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide
CID 3624208
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenoxy)acetamide
CID 43937829
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide
CID 41019322

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 43938464) is N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is COCCn1/c(=N/C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2cc(Cl)ccc21.
What is the InChIKey of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is BRUKSHOBDRWLNG-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H19ClN6O4S/c1-23-16-15(17(28)24(2)19(23)29)25(10-21-16)9-14(27)22-18-26(6-7-30-3)12-5-4-11(20)8-13(12)31-18/h4-5,8,10H,6-7,9H2,1-3H3/b22-18-.
What are the key properties of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 462.92 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 43938464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).