7-[2-chloro-6-(1,3-thiazol-4-ylmethoxy)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione

C28H18ClN3O3S — CID 175627367

IUPAC7-[2-chloro-6-(1,3-thiazol-4-ylmethoxy)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(-c3c(Cl)cccc3OCc3cscn3)ccc2c(=O)n1-c1cccc2ccccc12
InChIInChI=1S/C28H18ClN3O3S/c29-22-8-4-10-25(35-14-19-15-36-16-30-19)26(22)18-11-12-21-23(13-18)31-28(34)32(27(21)33)24-9-3-6-17-5-1-2-7-20(17)24/h1-13,15-16H,14H2,(H,31,34)
InChIKeyQYBVYFSDTIZOFQ-UHFFFAOYSA-N
MW511.99 g/mol
LogP6.19
Rot. Bonds5

About 7-[2-chloro-6-(1,3-thiazol-4-ylmethoxy)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione

7-[2-chloro-6-(1,3-thiazol-4-ylmethoxy)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione (PubChem CID 175627367) has the molecular formula C28H18ClN3O3S and a molecular weight of 511.99 g/mol. Its IUPAC name is 7-[2-chloro-6-(1,3-thiazol-4-ylmethoxy)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-6-(1,3-thiazol-4-ylmethoxy)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione
PubChem CID175627367
Molecular FormulaC28H18ClN3O3S
Molecular Weight511.99 g/mol
Exact Mass511.08
IUPAC Name7-[2-chloro-6-(1,3-thiazol-4-ylmethoxy)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(-c3c(Cl)cccc3OCc3cscn3)ccc2c(=O)n1-c1cccc2ccccc12
InChIInChI=1S/C28H18ClN3O3S/c29-22-8-4-10-25(35-14-19-15-36-16-30-19)26(22)18-11-12-21-23(13-18)31-28(34)32(27(21)33)24-9-3-6-17-5-1-2-7-20(17)24/h1-13,15-16H,14H2,(H,31,34)
InChIKeyQYBVYFSDTIZOFQ-UHFFFAOYSA-N
XLogP6.19
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.99
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-6-(1,3-thiazol-4-ylmethoxy)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-6-(1,3-thiazol-4-ylmethoxy)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione (CID 175627367) is 7-[2-chloro-6-(1,3-thiazol-4-ylmethoxy)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-chloro-6-(1,3-thiazol-4-ylmethoxy)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-6-(1,3-thiazol-4-ylmethoxy)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione is O=c1[nH]c2cc(-c3c(Cl)cccc3OCc3cscn3)ccc2c(=O)n1-c1cccc2ccccc12.
What is the InChIKey of 7-[2-chloro-6-(1,3-thiazol-4-ylmethoxy)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione?
The InChIKey is QYBVYFSDTIZOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClN3O3S/c29-22-8-4-10-25(35-14-19-15-36-16-30-19)26(22)18-11-12-21-23(13-18)31-28(34)32(27(21)33)24-9-3-6-17-5-1-2-7-20(17)24/h1-13,15-16H,14H2,(H,31,34).
What are the key properties of 7-[2-chloro-6-(1,3-thiazol-4-ylmethoxy)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione?
7-[2-chloro-6-(1,3-thiazol-4-ylmethoxy)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione has a molecular weight of 511.99 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-(1,3-thiazol-4-ylmethoxy)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 175627367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).