N-(1,3-benzothiazol-2-yl)-6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

C20H15F3N4OS2 — CID 118732872

IUPACN-(1,3-benzothiazol-2-yl)-6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccc(C(F)(F)F)cc2)NC(=S)N1
InChIInChI=1S/C20H15F3N4OS2/c1-10-15(17(28)27-19-25-13-4-2-3-5-14(13)30-19)16(26-18(29)24-10)11-6-8-12(9-7-11)20(21,22)23/h2-9,16H,1H3,(H2,24,26,29)(H,25,27,28)
InChIKeyIMWHOOFFUBJOLC-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.75
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-(1,3-benzothiazol-2-yl)-6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 118732872) has the molecular formula C20H15F3N4OS2 and a molecular weight of 448.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID118732872
Molecular FormulaC20H15F3N4OS2
Molecular Weight448.50 g/mol
Exact Mass448.06
IUPAC NameN-(1,3-benzothiazol-2-yl)-6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccc(C(F)(F)F)cc2)NC(=S)N1
InChIInChI=1S/C20H15F3N4OS2/c1-10-15(17(28)27-19-25-13-4-2-3-5-14(13)30-19)16(26-18(29)24-10)11-6-8-12(9-7-11)20(21,22)23/h2-9,16H,1H3,(H2,24,26,29)(H,25,27,28)
InChIKeyIMWHOOFFUBJOLC-UHFFFAOYSA-N
XLogP4.75
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,3-benzothiazol-2-yl)-6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 118732872) is N-(1,3-benzothiazol-2-yl)-6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccc(C(F)(F)F)cc2)NC(=S)N1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is IMWHOOFFUBJOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4OS2/c1-10-15(17(28)27-19-25-13-4-2-3-5-14(13)30-19)16(26-18(29)24-10)11-6-8-12(9-7-11)20(21,22)23/h2-9,16H,1H3,(H2,24,26,29)(H,25,27,28).
What are the key properties of N-(1,3-benzothiazol-2-yl)-6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 4.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 118732872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).