4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide

C23H21ClN4O2S2 — CID 60564988

IUPAC4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
SMILESCC(C)Cn1c(SCc2csc(-c3ccc(C(N)=O)cc3)n2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C23H21ClN4O2S2/c1-13(2)10-28-22(30)18-9-16(24)7-8-19(18)27-23(28)32-12-17-11-31-21(26-17)15-5-3-14(4-6-15)20(25)29/h3-9,11,13H,10,12H2,1-2H3,(H2,25,29)
InChIKeyQRJVKYOPJBRKSA-UHFFFAOYSA-N
MW485.03 g/mol
LogP5.22
Rot. Bonds7

About 4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide

4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 60564988) has the molecular formula C23H21ClN4O2S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is 4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID60564988
Molecular FormulaC23H21ClN4O2S2
Molecular Weight485.03 g/mol
Exact Mass484.08
IUPAC Name4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
SMILESCC(C)Cn1c(SCc2csc(-c3ccc(C(N)=O)cc3)n2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C23H21ClN4O2S2/c1-13(2)10-28-22(30)18-9-16(24)7-8-19(18)27-23(28)32-12-17-11-31-21(26-17)15-5-3-14(4-6-15)20(25)29/h3-9,11,13H,10,12H2,1-2H3,(H2,25,29)
InChIKeyQRJVKYOPJBRKSA-UHFFFAOYSA-N
XLogP5.22
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.03
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide (CID 60564988) is 4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide is CC(C)Cn1c(SCc2csc(-c3ccc(C(N)=O)cc3)n2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is QRJVKYOPJBRKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S2/c1-13(2)10-28-22(30)18-9-16(24)7-8-19(18)27-23(28)32-12-17-11-31-21(26-17)15-5-3-14(4-6-15)20(25)29/h3-9,11,13H,10,12H2,1-2H3,(H2,25,29).
What are the key properties of 4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 485.03 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 60564988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).