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

C21H19N5O2S2 — CID 4121748

IUPACN-[(4-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide
SMILESCOc1ccc(CNC(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C21H19N5O2S2/c1-28-15-8-6-13(7-9-15)11-22-18(27)10-14-12-30-21(23-14)26-19-16-4-2-3-5-17(16)24-20(29)25-19/h2-9,12H,10-11H2,1H3,(H,22,27)(H2,23,24,25,26,29)
InChIKeyUTIFEQYFNADXML-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.36
Rot. Bonds7

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

N-[(4-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide (PubChem CID 4121748) has the molecular formula C21H19N5O2S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide
PubChem CID4121748
Molecular FormulaC21H19N5O2S2
Molecular Weight437.55 g/mol
Exact Mass437.10
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide
SMILESCOc1ccc(CNC(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C21H19N5O2S2/c1-28-15-8-6-13(7-9-15)11-22-18(27)10-14-12-30-21(23-14)26-19-16-4-2-3-5-17(16)24-20(29)25-19/h2-9,12H,10-11H2,1H3,(H,22,27)(H2,23,24,25,26,29)
InChIKeyUTIFEQYFNADXML-UHFFFAOYSA-N
XLogP4.36
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide (CID 4121748) is N-[(4-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide is COc1ccc(CNC(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
The InChIKey is UTIFEQYFNADXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S2/c1-28-15-8-6-13(7-9-15)11-22-18(27)10-14-12-30-21(23-14)26-19-16-4-2-3-5-17(16)24-20(29)25-19/h2-9,12H,10-11H2,1H3,(H,22,27)(H2,23,24,25,26,29).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
N-[(4-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 437.55 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 4121748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).