1-(4,6-dimethoxypyrimidin-2-yl)-3-[5-(2-methyl-1,3-thiazol-4-yl)-6-sulfanylidenecyclohexa-1,3-dien-1-yl]sulfonylurea

C17H17N5O5S3 — CID 23162038

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[5-(2-methyl-1,3-thiazol-4-yl)-6-sulfanylidenecyclohexa-1,3-dien-1-yl]sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)C2=CC=CC(c3csc(C)n3)C2=S)n1
InChIInChI=1S/C17H17N5O5S3/c1-9-18-11(8-29-9)10-5-4-6-12(15(10)28)30(24,25)22-17(23)21-16-19-13(26-2)7-14(20-16)27-3/h4-8,10H,1-3H3,(H2,19,20,21,22,23)
InChIKeyBWLZXJAMUWAUJH-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.32
Rot. Bonds6

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[5-(2-methyl-1,3-thiazol-4-yl)-6-sulfanylidenecyclohexa-1,3-dien-1-yl]sulfonylurea

1-(4,6-dimethoxypyrimidin-2-yl)-3-[5-(2-methyl-1,3-thiazol-4-yl)-6-sulfanylidenecyclohexa-1,3-dien-1-yl]sulfonylurea (PubChem CID 23162038) has the molecular formula C17H17N5O5S3 and a molecular weight of 467.55 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[5-(2-methyl-1,3-thiazol-4-yl)-6-sulfanylidenecyclohexa-1,3-dien-1-yl]sulfonylurea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[5-(2-methyl-1,3-thiazol-4-yl)-6-sulfanylidenecyclohexa-1,3-dien-1-yl]sulfonylurea
PubChem CID23162038
Molecular FormulaC17H17N5O5S3
Molecular Weight467.55 g/mol
Exact Mass467.04
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[5-(2-methyl-1,3-thiazol-4-yl)-6-sulfanylidenecyclohexa-1,3-dien-1-yl]sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)C2=CC=CC(c3csc(C)n3)C2=S)n1
InChIInChI=1S/C17H17N5O5S3/c1-9-18-11(8-29-9)10-5-4-6-12(15(10)28)30(24,25)22-17(23)21-16-19-13(26-2)7-14(20-16)27-3/h4-8,10H,1-3H3,(H2,19,20,21,22,23)
InChIKeyBWLZXJAMUWAUJH-UHFFFAOYSA-N
XLogP2.32
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[5-(2-methyl-1,3-thiazol-4-yl)-6-sulfanylidenecyclohexa-1,3-dien-1-yl]sulfonylurea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[5-(2-methyl-1,3-thiazol-4-yl)-6-sulfanylidenecyclohexa-1,3-dien-1-yl]sulfonylurea (CID 23162038) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[5-(2-methyl-1,3-thiazol-4-yl)-6-sulfanylidenecyclohexa-1,3-dien-1-yl]sulfonylurea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[5-(2-methyl-1,3-thiazol-4-yl)-6-sulfanylidenecyclohexa-1,3-dien-1-yl]sulfonylurea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[5-(2-methyl-1,3-thiazol-4-yl)-6-sulfanylidenecyclohexa-1,3-dien-1-yl]sulfonylurea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)C2=CC=CC(c3csc(C)n3)C2=S)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[5-(2-methyl-1,3-thiazol-4-yl)-6-sulfanylidenecyclohexa-1,3-dien-1-yl]sulfonylurea?
The InChIKey is BWLZXJAMUWAUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5S3/c1-9-18-11(8-29-9)10-5-4-6-12(15(10)28)30(24,25)22-17(23)21-16-19-13(26-2)7-14(20-16)27-3/h4-8,10H,1-3H3,(H2,19,20,21,22,23).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[5-(2-methyl-1,3-thiazol-4-yl)-6-sulfanylidenecyclohexa-1,3-dien-1-yl]sulfonylurea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[5-(2-methyl-1,3-thiazol-4-yl)-6-sulfanylidenecyclohexa-1,3-dien-1-yl]sulfonylurea has a molecular weight of 467.55 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[5-(2-methyl-1,3-thiazol-4-yl)-6-sulfanylidenecyclohexa-1,3-dien-1-yl]sulfonylurea is sourced from PubChem (CID 23162038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).