2-[(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C13H11N5OS4 — CID 22332352

IUPAC2-[(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=CCn1c(=S)sc2c(SCC(=O)Nc3nccs3)ncnc21
InChIInChI=1S/C13H11N5OS4/c1-2-4-18-10-9(23-13(18)20)11(16-7-15-10)22-6-8(19)17-12-14-3-5-21-12/h2-3,5,7H,1,4,6H2,(H,14,17,19)
InChIKeyICEZLNXURVHZSR-UHFFFAOYSA-N
MW381.53 g/mol
LogP3.60
Rot. Bonds6

About 2-[(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 22332352) has the molecular formula C13H11N5OS4 and a molecular weight of 381.53 g/mol. Its IUPAC name is 2-[(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID22332352
Molecular FormulaC13H11N5OS4
Molecular Weight381.53 g/mol
Exact Mass380.98
IUPAC Name2-[(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=CCn1c(=S)sc2c(SCC(=O)Nc3nccs3)ncnc21
InChIInChI=1S/C13H11N5OS4/c1-2-4-18-10-9(23-13(18)20)11(16-7-15-10)22-6-8(19)17-12-14-3-5-21-12/h2-3,5,7H,1,4,6H2,(H,14,17,19)
InChIKeyICEZLNXURVHZSR-UHFFFAOYSA-N
XLogP3.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 22332352) is 2-[(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is C=CCn1c(=S)sc2c(SCC(=O)Nc3nccs3)ncnc21.
What is the InChIKey of 2-[(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is ICEZLNXURVHZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS4/c1-2-4-18-10-9(23-13(18)20)11(16-7-15-10)22-6-8(19)17-12-14-3-5-21-12/h2-3,5,7H,1,4,6H2,(H,14,17,19).
What are the key properties of 2-[(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 381.53 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 22332352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).