[(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]cyanamide

C20H17N3O3S — CID 53361673

IUPAC[(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]cyanamide
SMILESCOc1cc(/C(=N/C#N)c2csc(-c3ccccc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H17N3O3S/c1-24-16-9-14(10-17(25-2)19(16)26-3)18(22-12-21)15-11-27-20(23-15)13-7-5-4-6-8-13/h4-11H,1-3H3/b22-18-
InChIKeyDYMMGCVPVWRVOU-PYCFMQQDSA-N
MW379.44 g/mol
LogP4.15
Rot. Bonds6

About [(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]cyanamide

[(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]cyanamide (PubChem CID 53361673) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is [(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]cyanamide.

Molecular Properties

Compound Name[(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]cyanamide
PubChem CID53361673
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name[(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]cyanamide
SMILESCOc1cc(/C(=N/C#N)c2csc(-c3ccccc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H17N3O3S/c1-24-16-9-14(10-17(25-2)19(16)26-3)18(22-12-21)15-11-27-20(23-15)13-7-5-4-6-8-13/h4-11H,1-3H3/b22-18-
InChIKeyDYMMGCVPVWRVOU-PYCFMQQDSA-N
XLogP4.15
TPSA76.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]cyanamide?
The IUPAC name of [(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]cyanamide (CID 53361673) is [(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]cyanamide.
What is the SMILES notation for [(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]cyanamide?
The canonical SMILES for [(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]cyanamide is COc1cc(/C(=N/C#N)c2csc(-c3ccccc3)n2)cc(OC)c1OC.
What is the InChIKey of [(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]cyanamide?
The InChIKey is DYMMGCVPVWRVOU-PYCFMQQDSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-24-16-9-14(10-17(25-2)19(16)26-3)18(22-12-21)15-11-27-20(23-15)13-7-5-4-6-8-13/h4-11H,1-3H3/b22-18-.
What are the key properties of [(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]cyanamide?
[(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]cyanamide has a molecular weight of 379.44 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]cyanamide is sourced from PubChem (CID 53361673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).