N-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C20H18N4O2S2 — CID 118732878

IUPACN-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H18N4O2S2/c1-11-16(18(25)24-20-22-14-5-3-4-6-15(14)28-20)17(23-19(27)21-11)12-7-9-13(26-2)10-8-12/h3-10,17H,1-2H3,(H2,21,23,27)(H,22,24,25)
InChIKeyXIVMSVYFVMFJCG-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.74
Rot. Bonds4

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

N-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 118732878) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID118732878
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H18N4O2S2/c1-11-16(18(25)24-20-22-14-5-3-4-6-15(14)28-20)17(23-19(27)21-11)12-7-9-13(26-2)10-8-12/h3-10,17H,1-2H3,(H2,21,23,27)(H,22,24,25)
InChIKeyXIVMSVYFVMFJCG-UHFFFAOYSA-N
XLogP3.74
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.74
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-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 118732878) is N-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-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-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is XIVMSVYFVMFJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-11-16(18(25)24-20-22-14-5-3-4-6-15(14)28-20)17(23-19(27)21-11)12-7-9-13(26-2)10-8-12/h3-10,17H,1-2H3,(H2,21,23,27)(H,22,24,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 3.74, 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-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 118732878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).