N-[(4-methylphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide

C21H19N5OS2 — CID 4117926

IUPACN-[(4-methylphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(CNC(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C21H19N5OS2/c1-13-6-8-14(9-7-13)11-22-18(27)10-15-12-29-21(23-15)26-19-16-4-2-3-5-17(16)24-20(28)25-19/h2-9,12H,10-11H2,1H3,(H,22,27)(H2,23,24,25,26,28)
InChIKeyOBXKSTSBVHWUQH-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.66
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide

N-[(4-methylphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide (PubChem CID 4117926) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide
PubChem CID4117926
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC NameN-[(4-methylphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(CNC(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C21H19N5OS2/c1-13-6-8-14(9-7-13)11-22-18(27)10-15-12-29-21(23-15)26-19-16-4-2-3-5-17(16)24-20(28)25-19/h2-9,12H,10-11H2,1H3,(H,22,27)(H2,23,24,25,26,28)
InChIKeyOBXKSTSBVHWUQH-UHFFFAOYSA-N
XLogP4.66
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(4-methylphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide (CID 4117926) is N-[(4-methylphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide is Cc1ccc(CNC(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
The InChIKey is OBXKSTSBVHWUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c1-13-6-8-14(9-7-13)11-22-18(27)10-15-12-29-21(23-15)26-19-16-4-2-3-5-17(16)24-20(28)25-19/h2-9,12H,10-11H2,1H3,(H,22,27)(H2,23,24,25,26,28).
What are the key properties of N-[(4-methylphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
N-[(4-methylphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 421.55 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 4117926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).