(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate

C24H22ClN3O3S — CID 135858524

About (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate (PubChem CID 135858524) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
• PubChem CID: 135858524
• Molecular Formula: C24H22ClN3O3S
• Molecular Weight: 467.98 g/mol
• Exact Mass: 467.11
• IUPAC Name: (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
• SMILES: O=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)C1(Cc2nc3ccccc3s2)CCCCC1
• InChI: InChI=1S/C24H22ClN3O3S/c25-15-8-9-16-18(12-15)26-20(28-22(16)29)14-31-23(30)24(10-4-1-5-11-24)13-21-27-17-6-2-3-7-19(17)32-21/h2-3,6-9,12H,1,4-5,10-11,13-14H2,(H,26,28,29)
• InChIKey: JVZXAGWZLCFWJI-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.98
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate?

The IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate (CID 135858524) is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate.

What is the SMILES notation for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate?

The canonical SMILES for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate is O=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)C1(Cc2nc3ccccc3s2)CCCCC1.

What is the InChIKey of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate?

The InChIKey is JVZXAGWZLCFWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c25-15-8-9-16-18(12-15)26-20(28-22(16)29)14-31-23(30)24(10-4-1-5-11-24)13-21-27-17-6-2-3-7-19(17)32-21/h2-3,6-9,12H,1,4-5,10-11,13-14H2,(H,26,28,29).

What are the key properties of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate?

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate has a molecular weight of 467.98 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 135858524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).