2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-3-(4-methoxyphenyl)quinazolin-4-one

C17H12ClN5O2S2 — CID 118711906

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-3-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(Sc3nnc(N)s3)nc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C17H12ClN5O2S2/c1-25-11-5-3-10(4-6-11)23-14(24)12-8-9(18)2-7-13(12)20-16(23)27-17-22-21-15(19)26-17/h2-8H,1H3,(H2,19,21)
InChIKeyLDXUUTKZLVHWIT-UHFFFAOYSA-N
MW417.90 g/mol
LogP3.63
Rot. Bonds4

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-3-(4-methoxyphenyl)quinazolin-4-one

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-3-(4-methoxyphenyl)quinazolin-4-one (PubChem CID 118711906) has the molecular formula C17H12ClN5O2S2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-3-(4-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-3-(4-methoxyphenyl)quinazolin-4-one
PubChem CID118711906
Molecular FormulaC17H12ClN5O2S2
Molecular Weight417.90 g/mol
Exact Mass417.01
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-3-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(Sc3nnc(N)s3)nc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C17H12ClN5O2S2/c1-25-11-5-3-10(4-6-11)23-14(24)12-8-9(18)2-7-13(12)20-16(23)27-17-22-21-15(19)26-17/h2-8H,1H3,(H2,19,21)
InChIKeyLDXUUTKZLVHWIT-UHFFFAOYSA-N
XLogP3.63
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-3-(4-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-3-(4-methoxyphenyl)quinazolin-4-one (CID 118711906) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-3-(4-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-3-(4-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-3-(4-methoxyphenyl)quinazolin-4-one is COc1ccc(-n2c(Sc3nnc(N)s3)nc3ccc(Cl)cc3c2=O)cc1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-3-(4-methoxyphenyl)quinazolin-4-one?
The InChIKey is LDXUUTKZLVHWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O2S2/c1-25-11-5-3-10(4-6-11)23-14(24)12-8-9(18)2-7-13(12)20-16(23)27-17-22-21-15(19)26-17/h2-8H,1H3,(H2,19,21).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-3-(4-methoxyphenyl)quinazolin-4-one?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-3-(4-methoxyphenyl)quinazolin-4-one has a molecular weight of 417.90 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-3-(4-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 118711906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).