5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide

C20H14Cl2N4OS2 — CID 19119624

IUPAC5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCc1cccc(CSc2ncc(Cl)c(C(=O)Nc3nc4ccc(Cl)cc4s3)n2)c1
InChIInChI=1S/C20H14Cl2N4OS2/c1-11-3-2-4-12(7-11)10-28-19-23-9-14(22)17(25-19)18(27)26-20-24-15-6-5-13(21)8-16(15)29-20/h2-9H,10H2,1H3,(H,24,26,27)
InChIKeyLGIBMAOSPWCDGB-UHFFFAOYSA-N
MW461.40 g/mol
LogP6.25
Rot. Bonds5

About 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide

5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide (PubChem CID 19119624) has the molecular formula C20H14Cl2N4OS2 and a molecular weight of 461.40 g/mol. Its IUPAC name is 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
PubChem CID19119624
Molecular FormulaC20H14Cl2N4OS2
Molecular Weight461.40 g/mol
Exact Mass460.00
IUPAC Name5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCc1cccc(CSc2ncc(Cl)c(C(=O)Nc3nc4ccc(Cl)cc4s3)n2)c1
InChIInChI=1S/C20H14Cl2N4OS2/c1-11-3-2-4-12(7-11)10-28-19-23-9-14(22)17(25-19)18(27)26-20-24-15-6-5-13(21)8-16(15)29-20/h2-9H,10H2,1H3,(H,24,26,27)
InChIKeyLGIBMAOSPWCDGB-UHFFFAOYSA-N
XLogP6.25
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 51065004
ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate
CID 19119510
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
CID 43156338
5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119538
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093729
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide
CID 45155439
3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864455
N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylmethoxybenzamide
CID 4505668
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide
CID 19119482
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide
CID 65354962

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide (CID 19119624) is 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide is Cc1cccc(CSc2ncc(Cl)c(C(=O)Nc3nc4ccc(Cl)cc4s3)n2)c1.
What is the InChIKey of 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The InChIKey is LGIBMAOSPWCDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4OS2/c1-11-3-2-4-12(7-11)10-28-19-23-9-14(22)17(25-19)18(27)26-20-24-15-6-5-13(21)8-16(15)29-20/h2-9H,10H2,1H3,(H,24,26,27).
What are the key properties of 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide has a molecular weight of 461.40 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 19119624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).