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

C21H21N5OS2 — CID 118732881

IUPACN-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccc(N(C)C)cc2)NC(=S)N1
InChIInChI=1S/C21H21N5OS2/c1-12-17(19(27)25-21-23-15-6-4-5-7-16(15)29-21)18(24-20(28)22-12)13-8-10-14(11-9-13)26(2)3/h4-11,18H,1-3H3,(H2,22,24,28)(H,23,25,27)
InChIKeyIEAVWNZTULHOCG-UHFFFAOYSA-N
MW423.57 g/mol
LogP3.79
Rot. Bonds4

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

N-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 118732881) has the molecular formula C21H21N5OS2 and a molecular weight of 423.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID118732881
Molecular FormulaC21H21N5OS2
Molecular Weight423.57 g/mol
Exact Mass423.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccc(N(C)C)cc2)NC(=S)N1
InChIInChI=1S/C21H21N5OS2/c1-12-17(19(27)25-21-23-15-6-4-5-7-16(15)29-21)18(24-20(28)22-12)13-8-10-14(11-9-13)26(2)3/h4-11,18H,1-3H3,(H2,22,24,28)(H,23,25,27)
InChIKeyIEAVWNZTULHOCG-UHFFFAOYSA-N
XLogP3.79
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 118732881) is N-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccc(N(C)C)cc2)NC(=S)N1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is IEAVWNZTULHOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS2/c1-12-17(19(27)25-21-23-15-6-4-5-7-16(15)29-21)18(24-20(28)22-12)13-8-10-14(11-9-13)26(2)3/h4-11,18H,1-3H3,(H2,22,24,28)(H,23,25,27).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 423.57 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 118732881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).