8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-3-propan-2-ylquinazolin-4-one

C20H18ClN3O2S — CID 164619889

IUPAC8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-3-propan-2-ylquinazolin-4-one
SMILESCOc1cc(Cl)c2nc(-c3cc(C)cc4c(=O)n(C(C)C)cnc34)sc2c1
InChIInChI=1S/C20H18ClN3O2S/c1-10(2)24-9-22-17-13(5-11(3)6-14(17)20(24)25)19-23-18-15(21)7-12(26-4)8-16(18)27-19/h5-10H,1-4H3
InChIKeyKTCATBUMAJRFKU-UHFFFAOYSA-N
MW399.90 g/mol
LogP5.22
Rot. Bonds3

About 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-3-propan-2-ylquinazolin-4-one

8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-3-propan-2-ylquinazolin-4-one (PubChem CID 164619889) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-3-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-3-propan-2-ylquinazolin-4-one
PubChem CID164619889
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-3-propan-2-ylquinazolin-4-one
SMILESCOc1cc(Cl)c2nc(-c3cc(C)cc4c(=O)n(C(C)C)cnc34)sc2c1
InChIInChI=1S/C20H18ClN3O2S/c1-10(2)24-9-22-17-13(5-11(3)6-14(17)20(24)25)19-23-18-15(21)7-12(26-4)8-16(18)27-19/h5-10H,1-4H3
InChIKeyKTCATBUMAJRFKU-UHFFFAOYSA-N
XLogP5.22
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-3-propan-2-ylquinazolin-4-one?
The IUPAC name of 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-3-propan-2-ylquinazolin-4-one (CID 164619889) is 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-3-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-3-propan-2-ylquinazolin-4-one?
The canonical SMILES for 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-3-propan-2-ylquinazolin-4-one is COc1cc(Cl)c2nc(-c3cc(C)cc4c(=O)n(C(C)C)cnc34)sc2c1.
What is the InChIKey of 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-3-propan-2-ylquinazolin-4-one?
The InChIKey is KTCATBUMAJRFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-10(2)24-9-22-17-13(5-11(3)6-14(17)20(24)25)19-23-18-15(21)7-12(26-4)8-16(18)27-19/h5-10H,1-4H3.
What are the key properties of 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-3-propan-2-ylquinazolin-4-one?
8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-3-propan-2-ylquinazolin-4-one has a molecular weight of 399.90 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-3-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 164619889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).