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

C20H16ClN5OS2 — CID 4117927

IUPACN-[(4-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1csc(Nc2nc(=S)[nH]c3ccccc23)n1)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN5OS2/c21-13-7-5-12(6-8-13)10-22-17(27)9-14-11-29-20(23-14)26-18-15-3-1-2-4-16(15)24-19(28)25-18/h1-8,11H,9-10H2,(H,22,27)(H2,23,24,25,26,28)
InChIKeyICULCQQZFHRFJH-UHFFFAOYSA-N
MW441.97 g/mol
LogP5.00
Rot. Bonds6

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

N-[(4-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide (PubChem CID 4117927) has the molecular formula C20H16ClN5OS2 and a molecular weight of 441.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide
PubChem CID4117927
Molecular FormulaC20H16ClN5OS2
Molecular Weight441.97 g/mol
Exact Mass441.05
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1csc(Nc2nc(=S)[nH]c3ccccc23)n1)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN5OS2/c21-13-7-5-12(6-8-13)10-22-17(27)9-14-11-29-20(23-14)26-18-15-3-1-2-4-16(15)24-19(28)25-18/h1-8,11H,9-10H2,(H,22,27)(H2,23,24,25,26,28)
InChIKeyICULCQQZFHRFJH-UHFFFAOYSA-N
XLogP5.00
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.97
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(4-Chlorophenyl)-2-thiazolyl)-N'-phenylurea
CID 897193
4-chloro-N-(4-(2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenylamino)-2-oxoethyl)thiazol-2-yl)benzamide
CID 42643070
3-[2-(4-Chlorophenyl)-1,3-thiazol-4-yl]-1,2-dihydroquinolin-2-one
CID 22638571
N-(3-chlorobenzyl)-2-(2-((2-thioxo-1,2-dihydroquinazolin-4-yl)amino)thiazol-4-yl)acetamide
CID 4117928
N-(2-chlorobenzyl)-2-(2-((2-thioxo-1,2-dihydroquinazolin-4-yl)amino)thiazol-4-yl)acetamide
CID 4117929
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone
CID 4121856
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone
CID 4121858
2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4121859
N-[5-[2-(5-chloro-2-methylanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]heptanamide
CID 11958621
N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]cyclohexanecarboxamide;hydrochloride
CID 16192825
N-{3-[4-(2-fluorophenyl)piperazin-1-yl]propyl}-2-{2-[(2-thioxo-1,2-dihydroquinazolin-4-yl)amino]-1,3-thiazol-4-yl}acetamide
CID 16195306
4-(2,4-Dichlorophenyl)-2-[(4-acetamidophenyl)amino]-3-(prop-2-EN-1-YL)-1,3-thiazol-3-ium chloride
CID 16196128

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide (CID 4117927) is N-[(4-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide is O=C(Cc1csc(Nc2nc(=S)[nH]c3ccccc23)n1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
The InChIKey is ICULCQQZFHRFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5OS2/c21-13-7-5-12(6-8-13)10-22-17(27)9-14-11-29-20(23-14)26-18-15-3-1-2-4-16(15)24-19(28)25-18/h1-8,11H,9-10H2,(H,22,27)(H2,23,24,25,26,28).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 441.97 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 4117927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).