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

C20H16ClN5OS2 — CID 4117929

IUPACN-[(2-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)NCc1ccccc1Cl
InChIInChI=1S/C20H16ClN5OS2/c21-15-7-3-1-5-12(15)10-22-17(27)9-13-11-29-20(23-13)26-18-14-6-2-4-8-16(14)24-19(28)25-18/h1-8,11H,9-10H2,(H,22,27)(H2,23,24,25,26,28)
InChIKeyFFOWFJKIYQNNFM-UHFFFAOYSA-N
MW441.97 g/mol
LogP5.00
Rot. Bonds6

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

N-[(2-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide (PubChem CID 4117929) has the molecular formula C20H16ClN5OS2 and a molecular weight of 441.97 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide
PubChem CID4117929
Molecular FormulaC20H16ClN5OS2
Molecular Weight441.97 g/mol
Exact Mass441.05
IUPAC NameN-[(2-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)NCc1ccccc1Cl
InChIInChI=1S/C20H16ClN5OS2/c21-15-7-3-1-5-12(15)10-22-17(27)9-13-11-29-20(23-13)26-18-14-6-2-4-8-16(14)24-19(28)25-18/h1-8,11H,9-10H2,(H,22,27)(H2,23,24,25,26,28)
InChIKeyFFOWFJKIYQNNFM-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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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide (CID 4117929) is N-[(2-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[(2-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)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
The InChIKey is FFOWFJKIYQNNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5OS2/c21-15-7-3-1-5-12(15)10-22-17(27)9-13-11-29-20(23-13)26-18-14-6-2-4-8-16(14)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-[(2-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
N-[(2-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-[(2-chlorophenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 4117929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).